Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics

Yajing Sun; Zhigang Shuai; Dong Wang

doi:10.1039/c8cp01840e

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Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics

Yajing Sun Zhigang Shuai Dong Wang

Year: 2018 Journal: Physical Chemistry Chemical Physics Vol: 20 (20)Pages: 14024-14030 Publisher: Royal Society of Chemistry

DOI: 10.1039/c8cp01840e

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Abstract

Our first-principles molecular dynamics simulation demonstrates that puckered AsP monolayer has reduced thermal conductivity and increased anisotropy as compared to black phosphorene.

Keywords:

Monolayer Thermal conductivity Molecular dynamics Lattice (music) Condensed matter physics Chemical physics Materials science Chemistry Nanotechnology Physics Computational chemistry Composite material

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Thermal properties of materials

Physical Sciences → Materials Science → Materials Chemistry

2D Materials and Applications

Physical Sciences → Materials Science → Materials Chemistry

Advanced Thermoelectric Materials and Devices

Physical Sciences → Materials Science → Materials Chemistry

Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics

Abstract

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