Journal ArticleDOI
A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet
Asadollah Bafekry,Asadollah Bafekry,Catherine Stampfl,Mitra Ghergherehchi,Saber Farjami Shayesteh +4 more
TLDR
In this article, the effect of layer thickness, electrical field and strain on the electronic properties of the C 2 N nanosheet was investigated, and it was shown that increasing the thickness of C 2 n can decrease the band gap and induce semiconductor-to-metal transition.About:
This article is published in Carbon.The article was published on 2020-02-01. It has received 107 citations till now. The article focuses on the topics: Band gap & Monolayer.read more
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Application of two-dimensional materials as anodes for rechargeable metal-ion batteries: A comprehensive perspective from density functional theory simulations
TL;DR: In this paper, the performance of different nanosheets as anode's active materials have been studied extensively via employing the density functional theory simulations, and the authors provided a theoretically driven vision about the application prospects of different classes of 2D material for the design of anode materials in the next generation rechargeable metal-ion battery devices.
Journal ArticleDOI
Tunable electronic and magnetic properties of MoSi2N4 monolayer via vacancy defects, atomic adsorption and atomic doping
Asadollah Bafekry,Asadollah Bafekry,M. Faraji,Mohamed M. Fadlallah,A. Bagheri Khatibani,Ali Abdolahzadeh Ziabari,M. Ghergherehchi,Sh. Nedaei,S. Farjami Shayesteh,D. Gogova +9 more
TL;DR: In this paper, the effect of different types of point defects on the structural, electronic, and magnetic properties of the two dimensional MoSi2N4 (MSN) monolayer was studied.
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Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures
TL;DR: In this paper, the electronic properties of C3N, C4N4 and C 4N3 and graphene (Gr) van der Waals heterostructures were investigated by conducting extensive first-principles calculations.
Journal ArticleDOI
Two-dimensional carbon nitride (2DCN) nanosheets: Tuning of novel electronic and magnetic properties by hydrogenation, atom substitution and defect engineering
TL;DR: In this article, the structural, electronic, and magnetic properties of graphene and various two-dimensional carbon-nitride (2DNC) nanosheets were investigated by employing first-principles calculations within the framework of density functional theory.
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Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructure
Tanveer Hussain,Muhammad Sajjad,Deobrat Singh,Hyeonhu Bae,Hoonkyung Lee,J. Andreas Larsson,Rajeev Ahuja,Rajeev Ahuja,Amir Karton +8 more
TL;DR: In this paper, the properties of nitrogenated holey graphene (C2N), graphdiyne (GDY) and their van der Waals heterostructure were studied towards particular volatile organic compounds (VOCs) by means of spin-polarized, dispersioncorrected DFT calculations.
References
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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.
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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
Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
TL;DR: Graphene is established as the strongest material ever measured, and atomically perfect nanoscale materials can be mechanically tested to deformations well beyond the linear regime.
Journal ArticleDOI
Efficient pseudopotentials for plane-wave calculations
TL;DR: It is found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements.