Records |
Author |
Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F. |
Title |
Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
21 |
Issue |
20 |
Pages |
10552-10566 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Defects are inevitably present in materials, and their existence in a material strongly affects its fundamental physical properties. We have systematically investigated the effects of surface adsorption, substitutional impurities, defect engineering, an electric field and strain engineering on the structural, electronic and magnetic properties of antimonene nanosheets, using spin-polarized density functional calculations based on first-principles. The adsorption or substitution of atoms can locally modify the atomic and electronic structures as well as induce a variety of electronic behaviors including metal, half-metal, ferromagnetic metal, dilute magnetic semiconductor and spin-glass semiconductor. Our calculations show that the presence of typical defects (vacancies and Stone-Wales defect) in antimonene affects the geometrical symmetry as well as the band gap in the electronic band structure and induces magnetism to antimonene. Moreover, by applying an external electric field and strain (uniaxial and biaxial), the electronic structure of antimonene can be easily modified. The calculation results presented in this paper provide a fundamental insight into the tunable nature of the electronic properties of antimonene, supporting its promise for use in future applications. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000476561000031 |
Publication Date |
2019-04-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
17 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:161945 |
Serial |
5430 |
Permanent link to this record |
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Author |
Loreto, S.; Cuypers, B.; Brokken, J.; Van Doorslaer, S.; De Wael, K.; Meynen, V. |
Title |
The effect of the buffer solution on the adsorption and stability of horse heart myoglobin on commercial mesoporous titanium dioxide : a matter of the right choice |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
19 |
Issue |
21 |
Pages |
13503-13514 |
Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Despite the numerous studies on the adsorption of different proteins onto mesoporous titanium dioxide and indications on the important role of buffer solutions in bioactivity, a systematic study on the impact of the buffer on the protein incorporation into porous substrates is still lacking. We here studied the interaction between a commercial mesoporous TiO2 and three of the most used buffers for protein incorporation, i.e. HEPES, Tris and phosphate buffer. In addition, this paper analyzes the adsorption of horse heart myoglobin (hhMb) onto commercial mesoporous TiO2 as a model system to test the influence of buffers on the protein incorporation behavior in mesoporous TiO2. N2 sorption analysis, FT-IR and TGA/DTG measurements were used to evaluate the interaction between the buffers and the TiO2 surface, and the effect of such an interaction on hhMb adsorption. Cyclic voltammetry (CV) and electron paramagnetic resonance (EPR) were used to detect changes in the microenvironment surrounding the heme. The three buffers show a completely different interaction with the TiO2 surface, which drastically affects the adsorption of myoglobin as well as its structure and electrochemical activity. Therefore, special attention is required while choosing the buffer medium to avoid misguided evaluation of protein adsorption on mesoporous TiO2. |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000402488300013 |
Publication Date |
2017-04-27 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
2 |
Open Access |
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Notes |
; We are grateful to Gert Nuyts for performing the XRF measurements, and Dr Stanislav Trashin for his assistance during the electrochemical experiments. This work is supported by the Research Foundation – Flanders (FWO) (grant G.0687.13) and the University of Antwerp (BOF project). ; |
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:143514 |
Serial |
5582 |
Permanent link to this record |
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Author |
Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A. |
Title |
How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
21 |
Issue |
35 |
Pages |
19327-19341 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The mechanisms of plasma in medicine are broadly attributed to plasma-derived reactive oxygen and nitrogen species (RONS). In order to exert any intracellular effects, these plasma-derived RONS must first traverse a major barrier in the cell membrane. The cell membrane lipid composition, and thereby the magnitude of this barrier, is highly variable between cells depending on type and state (e.g. it is widely accepted that healthy and cancerous cells have different membrane lipid compositions). In this study, we investigate how plasma-derived RONS interactions with lipid membrane components can potentially be exploited in the future for treatment of diseases. We couple phospholipid vesicle experiments, used as simple cell models, with molecular dynamics (MD) simulations of the lipid membrane to provide new insights into how the interplay between phospholipids and cholesterol may influence the response of healthy and diseased cell membranes to plasma-derived RONS. We focus on the (i) lipid tail saturation degree, (ii) lipid head group type, and (iii) membrane cholesterol fraction. Using encapsulated molecular probes, we study the influence of the above membrane components on the ingress of RONS into the vesicles, and subsequent DNA damage. Our results indicate that all of the above membrane components can enhance or suppress RONS uptake, depending on their relative concentration within the membrane. Further, we show that higher RONS uptake into the vesicles does not always correlate with increased DNA damage, which is attributed to ROS reactivity and lifetime. The MD simulations indicate the multifactorial chemical and physical processes at play, including (i) lipid oxidation, (ii) lipid packing, and (iii) lipid rafts formation. The methods and findings presented here provide a platform of knowledge that could be leveraged in the development of therapies relying on the action of plasma, in which the cell membrane and oxidative stress response in cells is targeted. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000486175400045 |
Publication Date |
2019-08-21 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
1 |
Open Access |
|
Notes |
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Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:162782 |
Serial |
6303 |
Permanent link to this record |
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Author |
Heirman, P.; Van Boxem, W.; Bogaerts, A. |
Title |
Reactivity and stability of plasma-generated oxygen and nitrogen species in buffered water solution: a computational study |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
21 |
Issue |
24 |
Pages |
12881-12894 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Plasma-treated liquids have great potential for biomedical applications. However, insight into the underlying mechanisms and the exact chemistry is still scarce. In this study, we present the combination of a 0D chemical kinetics and a 2D fluid dynamics model to investigate the plasma treatment of a buffered water solution with the kINPen (R) plasma jet. Using this model, we calculated the gas and liquid flow profiles and the transport and chemistry of all species in the gas and the liquid phase. Moreover, we evaluated the stability of the reactive oxygen and nitrogen species after plasma treatment. We found that of all species, only H2O2, HNO2/NO2-, and HNO3/NO3- are stable in the buffered solution after plasma treatment. This is because both their production and loss processes in the liquid phase are dependent on short-lived radicals (e.g. OH, NO, and NO2). Apart from some discrepancy in the absolute values of the concentrations, which can be explained by the model, all general trends and observations in our model are in qualitative agreement with experimental data and literature. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000472214000012 |
Publication Date |
2019-05-29 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:161314 |
Serial |
6320 |
Permanent link to this record |
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Author |
Demirkol, Ö.; Sevik, C.; Demiroğlu, I. |
Title |
First principles assessment of the phase stability and transition mechanisms of designated crystal structures of pristine and Janus transition metal dichalcogenides |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
24 |
Issue |
12 |
Pages |
7430-7441 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional Transition Metal Dichalcogenides (TMDs) possessing extraordinary physical properties at reduced dimensionality have attracted interest due to their promise in electronic and optical device applications. However, TMD monolayers can show a broad range of different properties depending on their crystal phase; for example, H phases are usually semiconductors, while the T phases are metallic. Thus, controlling phase transitions has become critical for device applications. In this study, the energetically low-lying crystal structures of pristine and Janus TMDs are investigated by using ab initio Nudged Elastic Band and molecular dynamics simulations to provide a general explanation for their phase stability and transition properties. Across all materials investigated, the T phase is found to be the least stable and the H phase is the most stable except for WTe2, while the T' and T '' phases change places according to the TMD material. The transition energy barriers are found to be large enough to hint that even the higher energy phases are unlikely to undergo a phase transition to a more stable phase if they can be achieved except for the least stable T phase, which has zero barrier towards the T ' phase. Indeed, in molecular dynamics simulations the thermodynamically least stable T phase transformed into the T ' phase spontaneously while in general no other phase transition was observed up to 2100 K for the other three phases. Thus, the examined T ', T '' and H phases were shown to be mostly stable and do not readily transform into another phase. Furthermore, so-called mixed phase calculations considered in our study explain the experimentally observed lateral hybrid structures and point out that the coexistence of different phases is strongly stable against phase transitions. Indeed, stable complex structures such as metal-semiconductor-metal architectures, which have immense potential to be used in future device applications, are also possible based on our investigation. |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000766791000001 |
Publication Date |
2022-02-23 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 3.3 |
Call Number |
UA @ admin @ c:irua:187184 |
Serial |
7164 |
Permanent link to this record |
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Author |
Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V. |
Title |
High-throughput analysis of tetragonal transition metal Xenes |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
24 |
Issue |
48 |
Pages |
29406-29412 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000892446100001 |
Publication Date |
2022-11-30 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 3.3 |
Call Number |
UA @ admin @ c:irua:192762 |
Serial |
7310 |
Permanent link to this record |
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Author |
Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H. |
Title |
Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂ |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
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Volume |
25 |
Issue |
40 |
Pages |
27141-27150 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications. |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001076998800001 |
Publication Date |
2023-09-29 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
Notes |
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Approved |
Most recent IF: 3.3; 2023 IF: 4.123 |
Call Number |
UA @ admin @ c:irua:200284 |
Serial |
9033 |
Permanent link to this record |
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Author |
Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K. |
Title |
Interface thermal conductivities induced by van der Waals interactions |
Type |
A1 Journal article |
Year |
2024 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
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Volume |
26 |
Issue |
5 |
Pages |
4047-4051 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001142323400001 |
Publication Date |
2024-01-09 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 3.3; 2024 IF: 4.123 |
Call Number |
UA @ admin @ c:irua:202795 |
Serial |
9050 |
Permanent link to this record |
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Author |
Gogoi, A.; Neyts, E.C.; Peeters, F.M. |
Title |
Reduction-enhanced water flux through layered graphene oxide (GO) membranes stabilized with H3O+ and OH- ions |
Type |
A1 Journal article |
Year |
2024 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
|
Volume |
26 |
Issue |
13 |
Pages |
10265-10272 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Modelling and Simulation in Chemistry (MOSAIC) |
Abstract |
Graphene oxide (GO) is one of the most promising candidates for next generation of atomically thin membranes. Nevertheless, one of the major issues for real world application of GO membranes is their undesirable swelling in an aqueous environment. Recently, we demonstrated that generation of H3O+ and OH- ions (e.g., with an external electric field) in the interlayer gallery could impart aqueous stability to the layered GO membranes (A. Gogoi, ACS Appl. Mater. Interfaces, 2022, 14, 34946). This, however, compromises the water flux through the membrane. In this study, we report on reducing the GO nanosheets as a solution to this issue. With the reduction of the GO nanosheets, the water flux through the layered GO membrane initially increases and then decreases again beyond a certain degree of reduction. Here, two key factors are at play. Firstly, the instability of the H-bond network between water molecules and the GO nanosheets, which increases the water flux. Secondly, the pore size reduction in the interlayer gallery of the membranes, which decreases the water flux. We also observe a significant improvement in the salt rejection of the membranes, due to the dissociation of water molecules in the interlayer gallery. In particular, for the case of 10% water dissociation, the water flux through the membranes can be enhanced without altering its selectivity. This is an encouraging observation as it breaks the traditional tradeoff between water flux and salt rejection of a membrane. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001186465400001 |
Publication Date |
2024-03-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
3.3 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.3; 2024 IF: 4.123 |
Call Number |
UA @ admin @ c:irua:204792 |
Serial |
9168 |
Permanent link to this record |
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Author |
Nazar, N.D.; Peeters, F.M.; Costa Filho, R.N.; Vazifehshenas, T. |
Title |
8-pmmn borophene : edge states in competition with Landau levels and local vacancy states |
Type |
A1 Journal article |
Year |
2024 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
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Volume |
26 |
Issue |
22 |
Pages |
16153-16159 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The tight-binding method is used to investigate the electronic and magnetic properties of borophene nano-ribbons (BNRs) in the presence of a perpendicular magnetic field. Most BNRs exhibit metallic characteristics due to edge bands. Additionally, the appearance of Landau levels (LLs) is strongly influenced by the edge states, contrasting with the sheet platform which produces distinct LLs. We also investigated single atomic vacancy disorders in BNRs and observed localized vacancy states (LVSs) resulting from atomic disorder. Both LVSs and LLs are influenced by the edge states, underscoring that the electronic and magnetic properties of BNRs are strongly edge-dependent. This aspect is crucial for consideration in experimental, theoretical, and computational studies. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001230536600001 |
Publication Date |
2024-05-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 3.3; 2024 IF: 4.123 |
Call Number |
UA @ admin @ c:irua:206599 |
Serial |
9274 |
Permanent link to this record |
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Author |
Bafekry, A.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M. |
Title |
Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
22 |
Issue |
4 |
Pages |
2249-2261 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In the present work, the effect of various embedded atom impurities on tuning electronic and magnetic properties of C3N4 and C4N3 nanosheets have been studied using first-principles calculations. Our calculations show that C3N4 is a semiconductor and it exhibits extraordinary electronic properties such as dilute-magnetic semiconductor (with H, F, Cl, Be, V, Fe and Co); metal (with N, P, Mg and Ca), half-metal (with Li, Na, K, Al, Sc, Cr, Mn, and Cu) and semiconductor (with O, S, B, C, Si, Ti, Ni and Zn) with the band gaps in the range of 0.3-2.0 eV depending on the species of embedded atom. The calculated electronic properties reveal that C4N3 is a half-metal and it retains half-metallic character with embedded H, O, S, F, B, N, P, Be, Mg, Al, Sc, V, Fe, Ni and Zn atoms. The substitution of Cl, C, Cr and Mn atoms create ferromagnetic-metal character in the C4N3 nanosheet, embedded Co and Cu atoms exhibit a dilute-magnetic semiconductor nature, and embedded Ti atoms result in the system becoming a semiconductor. Therefore, our results reveal the fact that the band gap and magnetism can be modified or induced by various atom impurities, thus, offering effective possibilities to tune the electronic and magnetic properties of C3N4 and C4N3 nanosheets. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000510729400042 |
Publication Date |
2019-12-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.3 |
Times cited |
18 |
Open Access |
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Notes |
; This work has supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). B. Akgenc acknowledges financial support the Kirklareli University-BAP under the Project No 189 and TUBITAK ULAKBIM, High Performance and Grid Computing Center. ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
Call Number |
UA @ admin @ c:irua:166553 |
Serial |
6476 |
Permanent link to this record |
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Author |
Bafekry, A.; Stampfl, C.; Akgenc, B.; Mortazavi, B.; Ghergherehchi, M.; Nguyen, C.V. |
Title |
Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
22 |
Issue |
11 |
Pages |
6418-6433 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic and magnetic properties of C6N6 and C6N8 monolayers and lead to extraordinary and multifarious electronic properties, such as metallic, half-metallic, spin-glass semiconductor and dilute-magnetic semiconductor behaviour. Our results reveal that the H atom concentration dramatically affects the C6N6 monolayer. On increasing the H coverage, the impurity states also increase due to H atoms around the Fermi-level. C6N6 shows metallic character when the H atom concentration reaches 6.25%. Moreover, the effect of charge on the electronic properties of both Cr@C6N6 and C@C6N8 is also studied. Cr@C6N6 is a ferromagnetic metal with a magnetic moment of 2.40 mu(B), and when 0.2 electrons are added and removed, it remains a ferromagnetic metal with a magnetic moment of 2.57 and 2.77 mu(B), respectively. Interestingly, one can observe a semi-metal, in which the VBM and CBM in both spin channels touch each other near the Fermi-level. C@C6N8 is a semiconductor with a nontrivial band gap. When 0.2 electrons are removed, it remains metallic, and under excess electronic charge, it exhibits half-metallic behaviour. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000523409400037 |
Publication Date |
2020-02-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.3 |
Times cited |
17 |
Open Access |
|
Notes |
; This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
Call Number |
UA @ admin @ c:irua:168617 |
Serial |
6504 |
Permanent link to this record |
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|
|
Author |
Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D. |
Title |
First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
22 |
Issue |
27 |
Pages |
15354-15364 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000549894000018 |
Publication Date |
2020-06-16 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.3 |
Times cited |
18 |
Open Access |
|
Notes |
; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
Call Number |
UA @ admin @ c:irua:171235 |
Serial |
6522 |
Permanent link to this record |
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|
|
Author |
Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. |
Title |
Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
7 |
Pages |
4205-4216 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000621595300016 |
Publication Date |
2021-01-18 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. |
Approved |
Most recent IF: 4.123 |
Call Number |
PLASMANT @ plasmant @c:irua:176672 |
Serial |
6742 |
Permanent link to this record |
|
|
|
Author |
Bafekry, A.; Gogova, D.; M. Fadlallah, M.; V. Chuong, N.; Ghergherehchi, M.; Faraji, M.; Feghhi, S.A.H.; Oskoeian, M. |
Title |
Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
8 |
Pages |
4865-4873 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC3/dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C3N/dop@Gr is a metal because of the strong interaction between dop@Gr and C3N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C3N-dop@Gr and BC3-dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000625306100038 |
Publication Date |
2021-02-05 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:177659 |
Serial |
6986 |
Permanent link to this record |
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Author |
Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Mortazavi, B. |
Title |
First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
21 |
Pages |
12471-12478 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using density functional theory calculations. Phonon band dispersion calculations and ab initio molecular dynamics simulations reveal the dynamical and thermal stability of the considered monolayers. Raman spectra calculations indicate the existence of 5 Raman active phonon modes, 3 of which are prominent and can be observed in possible Raman measurements. The electronic band structures of the XBi single layers were investigated with and without the effects of spin-orbit coupling (SOC). Our results show that XBi single layers show semiconducting properties with narrow band gap values without SOC. However, only single layer SiBi is an indirect band gap semiconductor, while GeBi and SnBi exhibit metallic behaviors when adding spin-orbit coupling effects. In addition, the calculated linear elastic parameters indicate the soft nature of the predicted monolayers. Moreover, our predictions for the thermoelectric properties of single layer XBi reveal that SiBi is a good thermoelectric material with increasing temperature. Overall, it is proposed that single layer XBi structures can be alternative, stable 2D single layers with varying electronic and thermoelectric properties. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000653851100001 |
Publication Date |
2021-04-08 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:179007 |
Serial |
6992 |
Permanent link to this record |
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Author |
Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Ghergherehchi, M.; Sarsari, I.A.; Ziabari, A.A. |
Title |
Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure : a first-principles study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
34 |
Pages |
18752-18759 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In this work, motivated by the fabrication of an AlSb monolayer, we have focused on the electronic, mechanical and optical properties of AlSb and InSb monolayers with double-layer honeycomb structures, employing the density functional theory approach. The phonon band structure and cohesive energy confirm the stability of the XSb (X = Al and In) monolayers. The mechanical properties reveal that the XSb monolayers have a brittle nature. Using the GGA + SOC (HSE + SOC) functionals, the bandgap of the AlSb monolayer is predicted to be direct, while InSb has a metallic character using both functionals. We find that XSb (X = Al, In) two-dimensional bodies can absorb ultraviolet light. The present findings suggest several applications of AlSb and InSb monolayers in novel optical and electronic usages. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000686236800001 |
Publication Date |
2021-08-05 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:181712 |
Serial |
7005 |
Permanent link to this record |
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Author |
Chaney, G.; Cakir, D.; Peeters, F.M.; Ataca, C. |
Title |
Stability of adsorption of Mg and Na on sulfur-functionalized MXenes |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
44 |
Pages |
25424-25433 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate the adsorption of Mg and Na adatoms on five M2CS2 monolayers (where M = Mo, Nb, Ti, V, and Zr) for battery applications. We assessed the stability of the adatom (i.e. Na and Mg)-monolayer systems by calculating adsorption and formation energies, as well as voltages as a function of surface coverage. For instance, we found that Mo2CS2 cannot support a full layer of Na nor even a single Mg atom. Na and Mg exhibit the strongest binding on Zr2CS2, followed by Ti2CS2, Nb2CS2 and V2CS2. Using the nudged elastic band method (NEB), we computed promising diffusion barriers for both dilute and nearly full ion surface coverage cases. In the dilute ion adsorption case, a single Mg and Na atom on Ti2CS2 experience similar to 0.47 eV and similar to 0.10 eV diffusion barriers between the lowest energy sites, respectively. For a nearly full surface coverage, a Na ion moving on Ti2CS2 experiences a similar to 0.33 eV energy barrier, implying a concentration-dependent diffusion barrier. Our molecular dynamics results indicate that the three (one) layers (layer) of the Mg (Na) ion on both surfaces of Ti2CS2 remain stable at T = 300 K. While, according to voltage calculations, Zr2CS2 can store Na up to three atomic layers, our MD simulations predict that the outermost layers detach from the Zr2CS2 monolayer due to the weak interaction between Na ions and the monolayer. This suggests that MD simulations are essential to confirm the stability of an ion-electrode system – an insight that is mostly absent in previous studies. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000716024400001 |
Publication Date |
2021-10-22 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
7 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:184075 |
Serial |
7020 |
Permanent link to this record |
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Author |
Nazar, N.D.; Vazifehshenas, T.; Ebrahimi, M.R.; Peeters, F.M. |
Title |
Strong anisotropic optical properties of 8-Pmmn borophene : a many-body perturbation study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
30 |
Pages |
16417-16422 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first-principles many-body perturbation theory, we investigate the optical properties of 8-Pmmn borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the Bethe-Salpeter equation including electron-hole coupling. The band structure exhibits anisotropic Dirac cones with semimetallic character. The optical absorption spectra are obtained for different light polarizations and we predict strong optical absorbance anisotropy. The absorption peaks undergo a global redshift when the electron-hole interaction is taken into account due to the formation of bound excitons which have an anisotropic excitonic wave function. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000677722700001 |
Publication Date |
2021-07-21 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
4.123 |
Times cited |
4 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:180385 |
Serial |
7022 |
Permanent link to this record |
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Author |
Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D. |
Title |
Surface modification of titanium carbide MXene monolayers (Ti₂C and Ti₃C₂) via chalcogenide and halogenide atoms |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
28 |
Pages |
15319-15328 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti(3)C(2)via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O-2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000672406800001 |
Publication Date |
2021-06-23 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:179809 |
Serial |
7027 |
Permanent link to this record |
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Author |
Naseri, M.; Bafekry, A.; Faraji, M.; Hoat, D.M.; Fadlallah, M.M.; Ghergherehchi, M.; Sabbaghi, N.; Gogova, D. |
Title |
Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
21 |
Pages |
12226-12232 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Pure hydrogen production via water splitting is an ideal strategy for producing clean and sustainable energy. Two-dimensional (2D) cadmium chalcogenide single-layers with a tetragonal crystal structure, namely Tetra-CdX (X = S, Se, and Te) monolayers, are theoretically predicted by means of density functional theory (DFT). Their structural stability and electronic and optical properties are investigated. We find that Tetra-CdX single-layers are thermodynamically stable. Their stability decreases as we go down the 6A group in the periodic table, i.e., from X = S to Se, and Te which also means that the electronegativity decreases. All considered novel monolayers are indirect band gap semiconductors. Using the HSE06 functional the electronic band gaps of CdS, CdSe, and CdTe monolayers are predicted to be 3.10 eV, 2.97 eV, and 2.90 eV, respectively. The impact of mechanical strain on the physical properties was studied, which indicates that compressive strain increases the band gap and tensile strain decreases the band gap. The optical properties of the Tetra-CdX monolayers show the ability of these monolayers to absorb visible light. Due to the suitable band gaps and band edge positions of Tetra-CdX, these newly discovered 2D materials are promising for photocatalytic water splitting. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000651904600001 |
Publication Date |
2021-04-30 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:178378 |
Serial |
7041 |
Permanent link to this record |
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Author |
Bafekry, A.; Karbasizadeh, S.; Stampfl, C.; Faraji, M.; Hoat, D.M.; Sarsari, I.A.; Feghhi, S.A.H.; Ghergherehchi, M. |
Title |
Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers : a first-principles study on their tunable electronic properties via an electric field and mechanical strain |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
28 |
Pages |
15216-15223 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers. The calculations show good stability of the studied single layers. BiTeCl and BiTeBr monolayers are semiconductors with electronic bandgaps of 0.83 and 0.80 eV, respectively. The results also show that the semiconductor-metal transformation can be induced by increasing the number of layers. In addition, the engineering of the electronic structure is also studied by applying an electric field, and mechanical uniaxial and biaxial strain. The results show a significant change of the bandgaps and that an indirect-direct band-gap transition can be induced. This study highlights the positive prospect for the application of BiTeCl and BiTeBr layered sheets in novel electronic and energy conversion systems. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000670553900001 |
Publication Date |
2021-06-16 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:179827 |
Serial |
7042 |
Permanent link to this record |
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Author |
Baskurt, M.; Nair, R.R.; Peeters, F.M.; Sahin, H. |
Title |
Ultra-thin structures of manganese fluorides : conversion from manganese dichalcogenides by fluorination |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
17 |
Pages |
10218-10224 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state. |
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Wos |
000641719700001 |
Publication Date |
2021-04-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
1 |
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:178252 |
Serial |
7043 |
Permanent link to this record |
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Author |
Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
Title |
Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
37 |
Pages |
21307-21315 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium. |
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Wos |
000697364300001 |
Publication Date |
2021-09-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:181571 |
Serial |
7044 |
Permanent link to this record |
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Author |
Vermeyen, T.; Brence, J.; Van Echelpoel, R.; Aerts, R.; Acke, G.; Bultinck, P.; Herrebout, W. |
Title |
Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
35 |
Pages |
19781-19789 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec) |
Abstract |
The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models. |
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Place of Publication |
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Wos |
000691366500001 |
Publication Date |
2021-08-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:180290 |
Serial |
7951 |
Permanent link to this record |
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Author |
Van Eynde, E.; Tytgat, T.; Smits, M.; Verbruggen, S.W.; Hauchecorne, B.; Lenaerts, S. |
Title |
Biotemplated diatom silica-titania materials for air purification |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Photochemical & photobiological sciences |
Abbreviated Journal |
Photoch Photobio Sci |
Volume |
12 |
Issue |
4 |
Pages |
690-695 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
We present a novel manufacture route for silicatitania photocatalysts using the diatom microalga Pinnularia sp. Diatoms self-assemble into porous silica cell walls, called frustules, with periodic micro-, meso- and macroscale features. This unique hierarchical porous structure of the diatom frustule is used as a biotemplate to incorporate titania by a solgel methodology. Important material characteristics of the modified diatom frustules under study are morphology, crystallinity, surface area, pore size and optical properties. The produced biosilicatitania material is evaluated towards photocatalytic activity for NOx abatement under UV radiation. This research is the first step to obtain sustainable, well-immobilised silicatitania photocatalysts using diatoms. |
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Corporate Author |
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Place of Publication |
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Wos |
000316572500016 |
Publication Date |
2012-10-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1474-905x; 1474-9092 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.344 |
Times cited |
18 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 2.344; 2013 IF: 2.939 |
Call Number |
UA @ admin @ c:irua:106625 |
Serial |
5930 |
Permanent link to this record |
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Author |
Ata, I.; Ben Dkhil, S.; Pfannmoeller, M.; Bals, S.; Duche, D.; Simon, J.-J.; Koganezawa, T.; Yoshimoto, N.; Videlot-Ackermann, C.; Margeat, O.; Ackermann, J.; Baeuerle, P. |
Title |
The influence of branched alkyl side chains in A-D-A oligothiophenes on the photovoltaic performance and morphology of solution-processed bulk-heterojunction solar cells |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Organic chemistry frontiers : an international journal of organic chemistry |
Abbreviated Journal |
Org Chem Front |
Volume |
4 |
Issue |
4 |
Pages |
1561-1573 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Besides providing sufficient solubility, branched alkyl chains also affect the film-forming and packing properties of organic semiconductors. In order to avoid steric hindrance as it is present in wide-spread alkyl chains comprising a branching point position at the C2-position, i.e., 2-ethylhexyl, the branching point can be moved away from the pi-conjugated backbone. In this report, we study the influence of the modification of the branching point position from the C2-position in 2-hexyldecylamine (1) to the C4-position in 4-hexyldecylamine (2) connected to the central dithieno[3,2-b: 2', 3'-d] pyrrole (DTP) moiety in a well-studied A-D-A oligothiophene on the optoelectronic properties and photovoltaic performance in solution- processed bulk heterojunction solar cells (BHJSCs) with [6,6]-phenyl-C71-butyric acid methyl ester (PC71BM) as the acceptor material. Post-treatment of the photoactive layers is performed via solvent vapor annealing (SVA) in order to improve the film microstructure of the bulk heterojunction. The time evolution of nanoscale morphological changes is followed by combining scanning transmission electron microscopy with low-energy-loss spectroscopic imaging (STEM-SI), solid-state absorption spectroscopy, and two-dimensional grazing incidence X-ray diffraction (2D-GIXRD). Our results show an improvement of the photovoltaic performance that is dependent on the branching point position in the donor oligomer. Optical spacers are utilized to increase light absorption inside the co-oligomer 2-based BHJSCs leading to increased power conversion efficiencies (PCEs) of 8.2% when compared to the corresponding co-oligomer 1-based devices. A STEM-SI analysis of the respective device cross-sections of active layers containing 1 and 2 as donor materials indeed reveals significant differences in their respective active layer morphologies. |
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Thesis |
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Publisher |
RSC Publishing |
Place of Publication |
London |
Editor |
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Language |
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Wos |
000406374800013 |
Publication Date |
2017-05-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2052-4129 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.955 |
Times cited |
24 |
Open Access |
OpenAccess |
Notes |
; We acknowledge financial support by the European Commission under the project “SUNFLOWER” (FP7-ICT-2011-7, grant number: 287594) and S.B. acknowledges the ERC Starting Grant Colouratoms (335078). ; |
Approved |
Most recent IF: 4.955 |
Call Number |
UA @ lucian @ c:irua:145176UA @ admin @ c:irua:145176 |
Serial |
4727 |
Permanent link to this record |
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Author |
Mmari, A.G.; Potgieter-Vermaak, S.S.; Uiso, C.B.S.; Makundi, I.N.; Potgieter, J.H.; Van Grieken, R. |
Title |
Corrosive marine atmosphere investigations in Tanzania: exposure sites and preliminary results |
Type |
A3 Journal article |
Year |
2007 |
Publication |
Newsletter of the International Global Atmospheric Chemistry Project |
Abbreviated Journal |
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Volume |
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Issue |
36 |
Pages |
13-18 |
Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
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Place of Publication |
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Wos |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:65012 |
Serial |
7739 |
Permanent link to this record |
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Author |
Yuan, R.; Claes, N.; Verheyen, E.; Tuel, A.; Bals, S.; Breynaert, E.; Martens, J.; Kirschhock, C.E.A. |
Title |
Synthesis of IWW-type germanosilicate zeolite using 5-azonia-spiro[4, 4]nonane as structure directing agent |
Type |
A1 Journal article |
Year |
2016 |
Publication |
New journal of chemistry |
Abbreviated Journal |
New J Chem |
Volume |
40 |
Issue |
40 |
Pages |
4319-4324 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
IWW-type zeolite with Si/Ge of 4.9 is obtained using 5-azonia-spiro[4,4]nonane as template in fluoride-free medium under hydrothermal conditions at 175 °C. In an otherwise identical synthesis, using the related 5-azonia-spiro[4,5]decane as structure directing agent, a mixture of IWW and NON zeolite types was formed. In absence of GeO2 from the reactant mixture, pure NON formed. The IWW zeolite was characterized by XRD, SEM, and HRTEM. IWW zeolite displayed a unique morphology and could be calcined at 600 °C without loss of crystallinity. The Si/Ge ratio of the IWW zeolite was increased by postsynthesis modification. Part of the germanium could be eliminated from the as-synthesized IWW zeolite by acid leaching using 6 M HCl solution. Also the calcined material could be degermanated. Here the presence of a silicon source in the acidic leaching solution minimized structural damage. This way the Si/Ge ratio of the IWW zeolite was increased from 4.9 up to 10. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000375586400038 |
Publication Date |
2016-02-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1144-0546 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.269 |
Times cited |
8 |
Open Access |
OpenAccess |
Notes |
The authors acknowledge FWO/NWO and ESRF for providing beam time at the DUBBLE and SNBL beamlines (ESRF, Grenoble) and P. Abdala for her assistance during the use of the beamline. The authors are grateful to L. Van Tendeloo for taking SEM images. I. Cuppens and K. Houthoofd are thanked for the ICP and AAS measurements. R.Y. acknowledges Chinese Scholarship Council for a CSC doctoral fellowship. JAM and CEAK acknowledge the Flemish government for long-term structural funding (Methusalem). N.C. and S.B. acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS).; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 3.269 |
Call Number |
c:irua:133671 |
Serial |
4027 |
Permanent link to this record |
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Author |
Kosov, A.D.; Dubrinina, T.V.; Borisova, N.E.; Ivanov, A.V.; Drozdov, K.A.; Trashin, S.A.; De Wael, K.; Kotova, M.S.; Tomilova, L.G. |
Title |
Novel phenyl-substituted pyrazinoporphyrazine complexes of rare-earth elements : optimized synthetic protocols and physicochemical properties |
Type |
A1 Journal article |
Year |
2019 |
Publication |
New journal of chemistry |
Abbreviated Journal |
New J Chem |
Volume |
43 |
Issue |
7 |
Pages |
3153-3161 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Novel synthetic protocols based on both template and multi-step methods were developed for phenyl-substituted pyrazinoporphyrazine complexes of rare-earth elements (Y, Eu, Gd, Dy, Er and Lu). p-Hydroquinone was employed as a reaction medium and as a reducing agent in the process of porphyrazine macrocycle formation. Both thermal and microwave irradiation techniques were successfully applied for activation of the template macrocyclization process. An alternative multi-step approach involving the initial stage of free-base ligand formation was realized for the lutetium compound. The target complexes were identified by high-resolution mass spectrometry, infrared spectroscopy and nuclear magnetic resonance (NMR) spectroscopy. Electrochemical behavior in solution and UV-vis absorbance in solutions and films were studied as well. Shifts in the position of the Q band and oxidationreduction potentials in comparison with corresponding phthalocyanine analogues were noticed. Using the IR absorption spectra recorded in the temperature range of 170300 K, the position of the Fermi level of −4.7 ± 0.1 eV and a characteristic energy diagram were obtained for the erbium complex. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000459944500035 |
Publication Date |
2019-01-23 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1144-0546 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.269 |
Times cited |
1 |
Open Access |
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Notes |
; We are grateful for main financial support from the Russian Foundation for Basic Research (Grant No. 16-33-60005 and 18-33-00519). Investigation of optical properties was supported by the Russian Science Foundation (Grant 17-13-01197). Electrochemical investigations were supported by ERA.Net RUS Plus Plasmon Electrolight and FWO funding (RFBR No. 18-53-76006 ERA). We also thank the Council under the President of the Russian Federation for State Support of Young Scientists and Leading Scientific Schools (Grants MK-3115.2018.3) and partial support from the framework of the State Assignment of 2019 (Theme 45.5 Creation of compounds with given physicochemical properties). Investigation of electrophysical properties was supported by the RFBR (Grant 16-07-00961). K. A. Drozdov and M. S. Kotova thank Prof. L. I. Ryabova for productive discussion of the electrophysical data. ; |
Approved |
Most recent IF: 3.269 |
Call Number |
UA @ admin @ c:irua:156555 |
Serial |
5750 |
Permanent link to this record |