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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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000686236800001	Publication Date	2021-08-05
	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	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



	Author	Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Hieu, N.N.; Ghergherehchi, M.; Feghhi, S.A.H.; Gogova, D.
	Title	Prediction of two-dimensional bismuth-based chalcogenides Bi₂X₃(X = S, Se, Te) monolayers with orthorhombic structure : a first-principles study			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics D-Applied Physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	54	Issue	39	Pages	395103
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	First-principles calculation is a very powerful tool for discovery and design of novel two-dimensional materials with unique properties needed for the next generation technology. Motivated by the successful preparation of Bi2S3 nanosheets with orthorhombic structure in the last year, herein we gain a deep theoretical insight into the crystal structure, stability, electronic and optical properties of Bi2X3 (X = S, Se, Te) monolayers of orthorhombic phase employing the first-principles calculations. The Molecular dynamics study, phonon spectra, criteria for elastic stability, and cohesive energy results confirm the desired stability of the Bi2X3 monolayers. From S, to Se and Te, the work function value as well as stability of the systems decrease due to the decline in electronegativity. Mechanical properties study reveals that Bi2X3 monolayers have brittle nature. The electronic bandgap values of Bi2S3, Bi2Se3 and Bi2Te3 monolayers are predicted by the HSE06 functional to be 2.05, 1.20 and 1.16 eV, respectively. By assessing the optical properties, it has been found that Bi2X3 monolayers can absorb ultraviolet light. The high in-plane optical anisotropy offers an additional degree of freedom in the design of optical devices. The properties revealed in our survey will stimulate and inspire the search for new approaches of orthorhombic Bi2X3 (X = S, Se, Te) monolayers synthesis and properties manipulation for fabrication of novel nanoelectronic and optoelectronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000674464700001	Publication Date	2021-07-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.588
	Call Number	UA @ admin @ c:irua:179863			Serial	7014
Permanent link to this record



	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
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000672406800001	Publication Date	2021-06-23
	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	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



	Author	Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Ziabari, A.A.; Khatibani, A.B.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D.
	Title	Adsorption of habitat and industry-relevant molecules on the MoSi₂N₄ monolayer			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	564	Issue		Pages	150326
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The adsorption of various environmental gas molecules, including H-2, N-2, CO, CO2, O-2, NO, NO2, SO2 H2O, H2S, NH3 and CH4, on the surface of the recently synthesized two dimensional MoSi2N4 (MSN) monolayer has been investigated by means of spin-polarized first-principles calculations. The most stable adsorption configuration, adsorption energy, and charge transfer have been computed. Due to the weak interaction between molecules studied with the MSN monolayer surface, the adsorption energy is small and does not yield any significant distortion of the MSN lattice, i.e., the interaction between the molecules and MSN monolayer surface is physisorption. We find that all molecules are physisorbed on the MSM surface with small charge transfer, acting as either charge acceptors or donors. The MSN monolayer is a semiconductor with an indirect band gap of 1.79 eV. Our theoretical estimations reveal that upon adsorption of H-2, N-2, CO, CO2, NO, H2O, H2S, NH3 and CH4 molecules, the semiconducting character of MSN monolayer is preserved and the band gap value is decreased to similar to 1.5 eV. However, the electronic properties of the MSN monolayer can be significantly altered by adsorption of O-2, NO and SO2, and a spin polarization with magnetic moments of 2, 1, 2 mu(B), respectively, can be introduced. Furthermore, we demonstrate that the band gap and the magnetic moment of adsorbed MSN monolayer can be significantly modulated by the concentration of NO and SO2 molecules. As the concentration of NO2 molecule increases, the magnetic moment increase from 1 mu(B) to 2 and 3 mu(B). In the case of the SO2 molecule with increasing of concentration, the band gap decreases from 1.2 eV to 1.1 and 0.9 eV. Obviously, our theoretical studies indicate that MSN monolayer-based sensor has a high application potential for O-2, NO, NO2 and SO2 detection.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000675534500002	Publication Date	2021-06-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:180421			Serial	6970
Permanent link to this record



	Author	Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Mortazavi, B.; Ziabari, A.A.; Khatibani, A.B.; Nguyen, C., V; Ghergherehchi, M.; Gogova, D.
	Title	Point defects in a two-dimensional ZnSnN₂ nanosheet : a first-principles study on the electronic and magnetic properties			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	23	Pages	13067-13075
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The reduction of dimensionality is a very effective way to achieve appealing properties in two-dimensional materials (2DMs). First-principles calculations can greatly facilitate the prediction of 2DM properties and find possible approaches to enhance their performance. We employed first-principles calculations to gain insight into the impact of different types of point defects (vacancies and substitutional dopants) on the electronic and magnetic properties of a ZnSnN2 (ZSN) monolayer. We show that Zn, Sn, and N + Zn vacancy-defected structures are p-type conducting, while the defected ZSN with a N vacancy is n-type conducting. For substitutional dopants, we found that all doped structures are thermally and energetically stable. The most stable structure is found to be B-doping at the Zn site. The highest work function value (5.0 eV) has been obtained for Be substitution at the Sn site. Li-doping (at the Zn site) and Be-doping (at the Sn site) are p-type conducting, while B-doping (at the Zn site) is n-type conducting. We found that the considered ZSN monolayer-based structures with point defects are magnetic, except those with the N vacancy defects and Be-doped structures. The ab initio molecular dynamics simulations confirm that all substitutionally doped and defected structures are thermally stable. Thus, our results highlight the possibility of tuning the magnetism in ZnSnN2 monolayers through defect engineering.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000664312500063	Publication Date	2021-06-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:179741			Serial	7012
Permanent link to this record



	Author	Bafekry, A.; Stampfl, C.; Faraji, M.; Yagmurcukardes, M.; Fadlallah, M.M.; Jappor, H.R.; Ghergherehchi, M.; Feghhi, S.A.H.
	Title	A Dirac-semimetal two-dimensional BeN4 : thickness-dependent electronic and optical properties			Type	A1 Journal article
	Year	2021	Publication	Applied Physics Letters	Abbreviated Journal	Appl Phys Lett
	Volume	118	Issue	20	Pages	203103
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by the recent experimental realization of a two-dimensional (2D) BeN4 monolayer, in this study we investigate the structural, dynamical, electronic, and optical properties of a monolayer and few-layer BeN4 using first-principles calculations. The calculated phonon band dispersion reveals the dynamical stability of a free-standing BeN4 layer, while the cohesive energy indicates the energetic feasibility of the material. Electronic band dispersions show that monolayer BeN4 is a semi-metal whose conduction and valence bands touch each other at the Sigma point. Our results reveal that increasing the layer number from single to six-layers tunes the electronic nature of BeN4. While monolayer and bilayer structures display a semi-metallic behavior, structures thicker than that of three-layers exhibit a metallic nature. Moreover, the optical parameters calculated for monolayer and bilayer structures reveal that the bilayer can absorb visible light in the ultraviolet and visible regions better than the monolayer structure. Our study investigates the electronic properties of Dirac-semimetal BeN4 that can be an important candidate for applications in nanoelectronic and optoelectronic. Published under an exclusive license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000691329900002	Publication Date	2021-05-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.411
	Call Number	UA @ admin @ c:irua:181725			Serial	6980
Permanent link to this record



	Author	Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Khatibani, A.B.; Ziabari, A. abdolahzadeh; Ghergherehchi, M.; Nedaei, S.; Shayesteh, S.F.; Gogova, D.
	Title	Tunable electronic and magnetic properties of MoSi₂N₄ monolayer via vacancy defects, atomic adsorption and atomic doping			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	559	Issue		Pages	149862
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i. e., beneficial as spin filters and chemical sensors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000655645300001	Publication Date	2021-05-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:179098			Serial	7038
Permanent link to this record



	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
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000651904600001	Publication Date	2021-04-30
	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	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



	Author	Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H.
	Title	Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation			Type	A1 Journal article
	Year	2021	Publication	Journal Of Applied Physics	Abbreviated Journal	J Appl Phys
	Volume	129	Issue	15	Pages	155103
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000640620400003	Publication Date	2021-04-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:178233			Serial	6981
Permanent link to this record



	Author	Bafekry, A.; Sarsari, I.A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Nguyen, V.; Ghergherehchi, M.
	Title	Electronic and magnetic properties of two-dimensional of FeX (X = S, Se, Te) monolayers crystallize in the orthorhombic structures			Type	A1 Journal article
	Year	2021	Publication	Applied Physics Letters	Abbreviated Journal	Appl Phys Lett
	Volume	118	Issue	14	Pages	143102
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this Letter, we explore the lattice, dynamical stability, and electronic and magnetic properties of FeTe bulk and FeX (X=S, Se, Te) monolayers using the density functional calculations. The phonon dispersion relation, elastic stability criteria, and cohesive energy results show the stability of studied FeX monolayers. The mechanical properties reveal that all FeX monolayers have a brittle nature. Furthermore, these structures are stable as we move down the 6A group in the periodic table, i.e., from S, Se, and Te. The stability and work function decrease as the electronegativity decreases. The spin-polarized electronic structures demonstrate that the FeTe monolayer has a total magnetization of 3.8 mu (B), which is smaller than the magnetization of FeTe bulk (4.7 mu (B)). However, FeSe and FeS are nonmagnetic monolayers. The FeTe monolayer can be a good candidate material for spin filter applications due to its electronic and magnetic properties. This study highlights the bright prospect for the application of FeX monolayers in electronic structures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000637703700001	Publication Date	2021-04-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.411
	Call Number	UA @ admin @ c:irua:177731			Serial	6985
Permanent link to this record



	Author	Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Fadlallah, M.M.; Stampfl, C.; Ghergherehchi, M.; Mushtaq, M.; Feghhi, S.A.H.; Gogova, D.
	Title	Semiconducting chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula with outstanding properties : a first-principles calculation study			Type	A1 Journal article
	Year	2021	Publication	ACS Omega	Abbreviated Journal
	Volume	6	Issue	14	Pages	9433-9441
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Very recently, a new class of the multicationic and -anionic entropy-stabilized chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula has been successfully fabricated and characterized experimentally [Zihao Deng et al., Chem. Mater. 32, 6070 (2020)]. Motivated by the recent experiment, herein, we perform density functional theory-based first-principles calculations in order to investigate the structural, mechanical, electronic, optical, and thermoelectric properties. The calculations of the cohesive energy and elasticity parameters indicate that the alloy is stable. Also, the mechanical study shows that the alloy has a brittle nature. The GeSnPbSSeTe alloy is a semiconductor with a direct band gap of 0.4 eV (0.3 eV using spin-orbit coupling effect). The optical analysis illustrates that the first peak of Im(epsilon) for the GeSnPbSSeTe alloy along all polarization directions is located in the visible range of the spectrum which renders it a promising material for applications in optical and electronic devices. Interestingly, we find an optically anisotropic character of this system which is highly desirable for the design of polarization-sensitive photodetectors. We have accurately predicted the thermoelectric coefficients and have calculated a large power factor value of 3.7 x 10(11) W m(-1) K-2 s(-1) for p-type. The high p-type power factor is originated from the multiple valleys near the valence band maxima. The anisotropic results of the optical and transport properties are related to the specific tetragonal alloy unit cell.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000640649500012	Publication Date	2021-03-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2470-1343	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:178395			Serial	7017
Permanent link to this record



	Author	Bafekry, A.; Faraji, M.; Ziabari, A.A.; Fadlallah, M.M.; Nguyen, C., V; Ghergherehchi, M.; Feghhi, S.A.H.
	Title	A van der Waals heterostructure of MoS₂/MoSi₂N₄ : a first-principles study			Type	A1 Journal article
	Year	2021	Publication	New Journal Of Chemistry	Abbreviated Journal	New J Chem
	Volume	45	Issue	18	Pages	8291-8296
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000642436200001	Publication Date	2021-03-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1144-0546	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.269	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.269
	Call Number	UA @ admin @ c:irua:178300			Serial	6964
Permanent link to this record



	Author	Bafekry, A.; Faraji, M.; Hoat, D.M.; Shahrokhi, M.; Fadlallah, M.M.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D.
	Title	MoSi₂N₄ single-layer : a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics D-Applied Physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	54	Issue	15	Pages	155303
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Very recently, the 2D form of MoSi2N4 has been successfully fabricated (Hong et al 2020 Science 369 670). Motivated by these recent experimental results, we investigate the structural, mechanical, thermal, electronic and optical properties of the MoSi2N4 monolayer. The mechanical study confirms the stability of the MoSi2N4 monolayer. The Young's modulus decreases by similar to 30%, while the Poisson's ratio increases by similar to 30% compared to the corresponding values of graphene. In addition, the MoSi2N4 monolayer's work function is very similar to that of phosphorene and MoS2 monolayers. The electronic structure shows that the MoSi2N4 monolayer is an indirect semiconductor with a band gaps of 1.79 (2.35) eV using the GGA (HSE06) functional. The thermoelectric performance of the MoSi2N4 monolayer has been revealed and a figure of merit slightly larger than unity at high temperatures is calculated. The optical analysis shows that the first absorption peak for in-plane polarization is located in the visible range of the spectrum, therefore, the MoSi2N4 monolayer is a promising candidate for advanced optoelectronic nanodevices. In summary, the fascinating MoSi2N4 monoloayer is a promising 2D material for many applications due to its unique physical properties.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000613849300001	Publication Date	2021-01-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited		Open Access	Not_Open_Access
	Notes	; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2015M2B2A4033123). Computational resources were provided by the Flemish Supercomputer Center (VSC) and TUBITAK ULAKBIM, High Performance and Grid Computing Center (Tr-Grid e-Infrastructure). ;			Approved	Most recent IF: 2.588
	Call Number	UA @ admin @ c:irua:176167			Serial	6693
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