Low-symmetry two-dimensional BNP and CSiS structures with high and anisotropic carrier mobilities
arXiv:2011.04951 · doi:10.1103/PhysRevMaterials.4.114004
Abstract
We study the stability and electronic structure of previously unexplored two-dimensional (2D) ternary compounds BNP and CSiS. Using density functional theory, we have identified four stable allotropes of each ternary compound and confirmed their stability by calculated phonon spectra and molecular dynamics simulations. Whereas all BNP allotropes are semiconducting, we find CSiS, depending on the allotrope, to be semiconducting or semimetallic. The fundamental band gaps of the semiconducting allotropes we study range from eV to eV at the HSE06 level eV to eV at the PBE level and display carrier mobilities as high as cmVs. Such high mobilities are quite uncommon in semiconductors with so wide band gaps. Structural ridges in the geometry of all allotropes cause a high anisotropy in their mechanical and transport properties, promising a wide range of applications in electronics and optoelectronics.
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