Unique Omnidirectional Negative Poisson’s Ratio in δ-Phase Carbon Monochalcogenides
Minglei Sun,Udo Schwingenschlögl +1 more
TLDR
In this article, a two-dimensional δ-phase carbon monochalcoated carbon dioxide (CMCO) was proposed for nanomechanical applications using first-principles calculations.Abstract:
Auxetic materials (negative Poisson’s ratio) are of exceptional importance for nanomechanical applications. Using first-principles calculations, we propose two-dimensional δ-phase carbon monochalco...read more
Citations
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Tuning the electronic properties of MoSi2N4 by molecular doping: A first principles investigation
TL;DR: In this paper, the structural and electronic properties of organic molecule doped MoSi 2N4 monolayers were investigated using first principles calculations to study the effect of molecular doping.
Journal ArticleDOI
Electronic and Optical Properties of Atomic-Scale Heterostructure Based on MXene and MN (M = Al, Ga): A DFT Investigation.
TL;DR: In this paper, the authors investigated the properties of the heterostructure constructed by Hf2CO2, AlN and GaN and provided theoretical guidance for the design of heterostructures for use as photocatalytic and photovoltaic devices.
Journal ArticleDOI
Adsorption of metal atoms on MoSi2N4 monolayer: A first principles study
TL;DR: The magnetic and electronic properties of metal atoms adsorbedbedding MoSi2N4 monolayer have been systematically investigated by density functional theory as mentioned in this paper , and the results reveal that the most stable sites of MoSiN4-monolayer adaption by various metal are diverse.
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Remarkably improved Curie temperature for two-dimensional CrI3 by gas molecular adsorption: a DFT study
TL;DR: In this article, the electronic and magnetic properties of two-dimensional (2D) CrI3 adsorbed by gas molecules, CO, H 2, H2O and N2, were systematically calculated by means of first-principles simulation.
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Electronic, Magnetic, and Optical Performances of Non-Metals Doped Silicon Carbide
Lin Zhang,Zhen Cui +1 more
TL;DR: In this article , the configurations of nine different non-metals doped silicon carbide (NM-SiC) were structured by using the density functional theory (DFT).
References
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Auxetic Materials : Functional Materials and Structures from Lateral Thinking!
Kenneth E. Evans,Andrew Alderson +1 more
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Superior mechanical flexibility of phosphorene and few-layer black phosphorus
Qun Wei,Xihong Peng +1 more
TL;DR: In this article, the authors employed first principles density functional theory calculations to explore the mechanical properties of phosphorene, including ideal tensile strength and critical strain, and they found that a monolayer polysilicon can sustain tensile strain up to 27% and 30% in the zigzag and armchair directions, respectively.
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Electron-Hole Excitations in Semiconductors and Insulators
TL;DR: In this paper, the Bethe-Salpeter equation for the two-particle Green function is solved in reciprocal space and the resulting coupled electron-hole excitations are evaluated.
Journal ArticleDOI
Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors
TL;DR: In this paper, an ab initio approach to the calculation of excitonic effects in the optical absorption spectra of semiconductors and insulators is formulated, which starts from a quasiparticle band structure calculation and is based on the relevant Bethe-Salpeter equation.
Journal ArticleDOI
Mechanical properties of graphene and boronitrene
TL;DR: In this paper, the authors present an equation of state (EOS) that describes how the hydrostatic change in surface area is related to two-dimensional in-plane pressure and yields the measure of a material's resilience to isotropic stretching.
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