| Records |
| Author |
Bafekry, A.; Obeid, M.; Nguyen, C.; Bagheri Tagani, M.; Ghergherehchi, M. |
| Title |
Graphene hetero-multilayer on layered platinum mineral Jacutingaite (Pt₂HgSe₃): Van der Waals heterostructures with novel optoelectronic and thermoelectric performances |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
| Volume |
8 |
Issue |
26 |
Pages |
13248-13260 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Motivated by the recent successful synthesis of the layered platinum mineral jacutingaite (Pt2HgSe3), we have studied the optoelectronic, mechanical, and thermoelectric properties of graphene hetero-multilayer on Pt(2)HgSe(3)monolayer (PHS) heterostructures (LG/PHS) by using first-principles calculations. PHS is a topological insulator with a band gap of about 160 meV with fully relativistic calculations; when graphene layers are stacked on PHS, a narrow band gap of similar to 10-15 meV opens. In the presence of gate-voltage and out-of plane strain,i.e.pressure, the electronic properties are modified; the Dirac-cone of graphene can be shifted upwards (downward) to a lower (higher) binding energy. The absorption spectrum shows two peaks, which are located around 216 nm (5.74 eV) and protracted to 490 nm (2.53 eV), indicating that PHS could absorb more visible light. Increasing the number of graphene layers on PHS has a positive impact on the UV-vis light absorption and gives a clear red-shift with enhanced absorption intensity. To investigate the electronic performance of the heterostructure, the electrical conductance and thermopower of a device composed of graphene layers and PHS is examined by a combination of DFT and Green function formalism. The number of graphene layers can significantly tune the thermopower and electrical conductance. This analysis reveals that the heterostructures not only significantly affect the electronic properties, but they can also be used as an efficient way to modulate the optic and thermoelectric properties. |
| 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 |
000546391600032 |
Publication Date |
2020-05-28 |
| 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 |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
11.9 |
Times cited |
20 |
Open Access  |
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| Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea Government (MSIT) (NRF-2017R1A2B2011989) and Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2019.05. ; |
Approved |
Most recent IF: 11.9; 2020 IF: 8.867 |
| Call Number |
UA @ admin @ c:irua:169755 |
Serial |
6529 |
| Permanent link to this record |
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| Author |
Sarikurt, S.; Kocabas, T.; Sevik, C. |
| Title |
High-throughput computational screening of 2D materials for thermoelectrics |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
| Volume |
8 |
Issue |
37 |
Pages |
19674-19683 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted considerable attention. In particular, low dimensional materials have been proposed as potential candidates due to their unique and controllable thermal and electronic transport properties. The considerable potential of several two-dimensional materials as thermoelectric devices has already been uncovered and many new candidates that merit further research have been suggested. In this regard, we comprehensively investigate the thermoelectric coefficients and electronic fitness function (EFF) of a large family of structurally isotropic and anisotropic two-dimensional layered materials using density functional theory combined with semi-classical Boltzmann transport theory. With this high-throughput screening, we bring to light additional 2D crystals that haven't been previously classified as favorable TE materials. We predict that Pb2Se2, GeS2, As-2, NiS2, Hf2O6, Zr2O6, AsBrS, ISbTe, ISbSe, AsISe, and AsITe are promising isotropic thermoelectric materials due to their considerably high EFF values. In addition to these materials, Hf2Br4, Zr2Br4, Hf2Cl4, Zr2Cl4, Hf2O6, Zr(2)O(6)and Os(2)O(4)exhibit strong anisotropy and possess prominently high EFF values. |
| 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 |
000573889000046 |
Publication Date |
2020-08-31 |
| 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 |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
11.9 |
Times cited |
|
Open Access |
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| Notes |
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Approved |
Most recent IF: 11.9; 2020 IF: 8.867 |
| Call Number |
UA @ admin @ c:irua:193778 |
Serial |
8039 |
| Permanent link to this record |
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| Author |
Watson, G.; Kummamuru, N.B.; Verbruggen, S.W.; Perreault, P.; Houlleberghs, M.; Martens, J.; Breynaert, E.; Van Der Voort, P. |
| Title |
Engineering of hollow periodic mesoporous organosilica nanorods for augmented hydrogen clathrate formation |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
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| Volume |
11 |
Issue |
47 |
Pages |
26265-26276 |
| Keywords |
A1 Journal article; Engineering sciences. Technology |
| Abstract |
Hydrogen (H2) storage, in the form of clathrate hydrates, has emerged as an attractive alternative to classical storage methods like compression or liquefaction. Nevertheless, the sluggish enclathration kinetics along with low gas storage capacities in bulk systems is currently impeding the progress of this technology. To this end, unstirred systems coupled with porous materials have been shown to tackle the aforementioned drawbacks. In line with this approach, the present study explores the use of hydrophobic periodic organosilica nanoparticles, later denoted as hollow ring-PMO (HRPMO), for H2 storage as clathrate hydrates under mild operating conditions (5.56 mol% THF, 7 MPa, and 265–273 K). The surface of the HRPMO nanoparticles was carefully decorated/functionalized with THF-like moieties, which are well-known promoter agents in clathrate formation when applied in classical, homogeneous systems. The study showed that, while the non-functionalized HRPMO can facilitate the formation of binary H2-THF clathrates, the incorporation of surface-bound promotor structures enhances this process. More intriguingly, tuning the concentration of these surface-bound promotor agents on the HRPMO led to a notable effect on solid-state H2 storage capacities. An increase of 3% in H2 storage capacity, equivalent to 0.26 wt%, along with a substantial increase of up to 28% in clathrate growth kinetics, was observed when an optimal loading of 0.14 mmol g−1 of promoter agent was integrated into the HRPMO framework. Overall, the findings from this study highlight that such tuning effects in the solid-state have the potential to significantly boost hydrate formation/growth kinetics and H2 storage capacities, thereby opening new avenues for the ongoing development of H2 clathrates in industrial applications. |
| 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 |
001108752600001 |
Publication Date |
2023-11-24 |
| 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 |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
11.9 |
Times cited |
|
Open Access |
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| Notes |
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Approved |
Most recent IF: 11.9; 2023 IF: 8.867 |
| Call Number |
UA @ admin @ c:irua:201007 |
Serial |
9031 |
| Permanent link to this record |
