Journal ArticleDOI
Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer: A first-principles calculation
Asadollah Bafekry,Asadollah Bafekry,Catherine Stampfl,Mosayeb Naseri,Mohamed M. Fadlallah,M. Faraji,M. Ghergherehchi,D. Gogova,Seyed Amir Hossein Feghhi +8 more
Reads0
Chats0
TLDR
In this paper, the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer(MSN-2L) were investigated under the applied electric field (E-field) and strain using density functional theory calculations.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 0.6 V/A and for larger E-field up to 1.0 V/A 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.read more
Citations
More filters
Journal ArticleDOI
Adsorption of habitat and industry-relevant molecules on the MoSi2N4 monolayer
Asadollah Bafekry,Asadollah Bafekry,M. Faraji,Mohamed M. Fadlallah,Ali Abdolahzadeh Ziabari,A. Bagheri Khatibani,Seyed Amir Hossein Feghhi,M. Ghergherehchi,Daniela Gogova +8 more
TL;DR: In this paper, a spin-polarized first-principles analysis of the MSN monolayer surface was performed and the most stable configuration, adsorption energy, and charge transfer have been computed.
Journal ArticleDOI
Two-Dimensional Metal/Semiconductor Contact in a Janus MoSH/MoSi2N4 van der Waals Heterostructure.
TL;DR: In this paper , the authors investigated the electronic and interfacial features of metal/semiconductor MoSH/MoSi2N4 van der Waals (vdW) contact.
Journal ArticleDOI
Two-dimensional FeTe2 and predicted Janus FeXS (X: Te and Se) monolayers with intrinsic half-metallic character: tunable electronic and magnetic properties via strain and electric field.
Asadollah Bafekry,M. Faraji,S. Karbasizadeh,I. Abdolhosseini Sarsari,Hamad Rahman Jappor,M. Ghergherehchi,Daniela Gogova +6 more
TL;DR: In this article, the lattice, dynamic stability, electronic and magnetic properties of FeTeS and FeSeS Janus monolayers using density functional theory calculations were investigated.
Journal ArticleDOI
Computational Exploration of Stable 4d/5d Transition-Metal MSi2N4 (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties
Yi Ding,Yanli Wang +1 more
TL;DR: In this article, the structural stability and electronic properties of MSi2N4 nanosheets with 4d and 5d transition metal transition metal were investigated. But the authors focused on the structural properties of the MA2Z4 family materials.
Journal ArticleDOI
Van der Waals heterostructure of graphene and germanane: tuning the ohmic contact by electrostatic gating and mechanical strain
Asadollah Bafekry,S. Karbasizadeh,M. Faraji,A. Bagheri Khatibani,I. Abdolhosseini Sarsari,D. Gogova,M. Ghergherehchi +6 more
TL;DR: In this paper, the structural and electronic properties of the van der Waals GeH/Graphene (Gr) heterostructure were investigated by the first-principle approach.
References
More filters
Journal ArticleDOI
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.
Journal ArticleDOI
Electric Field Effect in Atomically Thin Carbon Films
Kostya S. Novoselov,Andre K. Geim,Sergey V. Morozov,Da Jiang,Y. Zhang,S. V. Dubonos,Irina V. Grigorieva,A. A. Firsov +7 more
TL;DR: Monocrystalline graphitic films are found to be a two-dimensional semimetal with a tiny overlap between valence and conductance bands and they exhibit a strong ambipolar electric field effect.
Journal ArticleDOI
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
Graphene: Status and Prospects
TL;DR: This review analyzes recent trends in graphene research and applications, and attempts to identify future directions in which the field is likely to develop.
Journal ArticleDOI
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
TL;DR: For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even though the density functional solutions do not.
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more