Journal ArticleDOI
Tuning the electronic and optical properties of Type-I PbI2/α-tellurene van der Waals heterostructure via biaxial strain and external electric field
TLDR
In this paper, the impact of biaxial strain and an external electric field on the electronic and optical properties of two-dimensional PbI2/α-Te van der Waals (vdW) heterostructures was systematically studied.About:
This article is published in Applied Surface Science.The article was published on 2020-04-01. It has received 45 citations till now. The article focuses on the topics: van der Waals force & Band gap.read more
Citations
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A type-II GaSe/HfS2 van der Waals heterostructure as promising photocatalyst with high carrier mobility
Mohammed M. Obeid,Asadollah Bafekry,Asadollah Bafekry,Sajid Ur Rehman,Sajid Ur Rehman,Chuong V. Nguyen +5 more
TL;DR: In this paper, the electronic, optical, and photocatalytic properties of GaSe/HfS2 heterostructures are studied via first-principles calculations.
Journal ArticleDOI
First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate.
Mohammed M. Obeid,Catherine Stampfl,Asadollah Bafekry,Asadollah Bafekry,Zhaoyong Guan,Hamad Rahman Jappor,Chuong V. Nguyen,Mosayeb Naseri,D.M. Hoat,Nguyen N. Hieu,Andrey E. Krauklis,Tuan V. Vu,D. Gogova +12 more
TL;DR: 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.
Journal ArticleDOI
Van der Waals heterostructures of MoS2 and Janus MoSSe monolayers on graphitic boron-carbon-nitride (BC3, C3N, C3N4 and C4N3) nanosheets: a first-principles study
Asadollah Bafekry,Asadollah Bafekry,Mehmet Yagmurcukardes,Berna Akgenc,Mitra Ghergherehchi,Chuong V. Nguyen +5 more
TL;DR: In this article, the structural and electronic properties of van der Waals heterostructures (HTs) constructed by MoS$_2$/$BC_{3}, MoS${_2}$/$C_3}N$ and those using Janus MoSSe instead of MoS_2$.
Journal ArticleDOI
Graphene hetero-multilayer on layered platinum mineral jacutingaite (Pt2HgSe3): van der Waals heterostructures with novel optoelectronic and thermoelectric performances
Asadollah Bafekry,Asadollah Bafekry,Mohammed M. Obeid,Chuong V. Nguyen,M. Ghergherehchi,M. Bagheri Tagani +5 more
TL;DR: In this paper, the optoelectronic, mechanical, and thermoelectric properties of a graphene hetero-multilayer on Pt2HgSe3 monolayer (PHS) heterostructures were investigated by using first-principles calculations.
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Electro-optical properties of monolayer and bilayer boron-doped C3N: Tunable electronic structure via strain engineering and electric field
TL;DR: In this article, the structural, electronic and optical properties of monolayer and bilayer of boron doped C3N are investigated by means of density functional theory-based first-principles calculations.
References
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Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
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Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Hybrid functionals based on a screened Coulomb potential
TL;DR: In this paper, a new hybrid density functional based on a screened Coulomb potential for the exchange interaction is proposed, which enables fast and accurate hybrid calculations, even of usually difficult metallic systems.
Journal ArticleDOI
Van der Waals heterostructures
TL;DR: With steady improvement in fabrication techniques and using graphene’s springboard, van der Waals heterostructures should develop into a large field of their own.