论文标题
低对称二维BNP $ _2 $和C $ _2 $ SIS结构高和各向异性载体迁移率
Low-symmetry two-dimensional BNP$_2$ and C$_2$SiS structures with high and anisotropic carrier mobilities
论文作者
论文摘要
我们研究以前未开发的二维（2D）三维三元化合物BNP $ _2 $和C $ _2 $ SIS的稳定性和电子结构。使用$ ab $ $ $ INTIO $密度功能理论，我们已经确定了每种三元化合物的四种稳定同素异形，并通过计算出的声子光谱和分子动力学模拟确认它们的稳定性。尽管所有BNP $ _2 $同素体都是半导体，但我们发现C $ _2 $ SIS，取决于同素，是半导体或半金属的。 The fundamental band gaps of the semiconducting allotropes we study range from $1.4$ eV to $2.2$ eV at the HSE06 level $0.5$ eV to $1.4$ eV at the PBE level and display carrier mobilities as high as $1.5{\times}10^5$ cm$^2$V$^{-1}$s$^{-1}$.在具有如此宽带的频带差距的半导体中，如此高的迁移率很少。所有同倍体的几何形状中的结构脊在其机械和运输特性中引起高度各向异性，并有望在电子和光电中进行广泛应用。
We study the stability and electronic structure of previously unexplored two-dimensional (2D) ternary compounds BNP$_2$ and C$_2$SiS. Using $ab$ $initio$ 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$_2$ allotropes are semiconducting, we find C$_2$SiS, depending on the allotrope, to be semiconducting or semimetallic. The fundamental band gaps of the semiconducting allotropes we study range from $1.4$ eV to $2.2$ eV at the HSE06 level $0.5$ eV to $1.4$ eV at the PBE level and display carrier mobilities as high as $1.5{\times}10^5$ cm$^2$V$^{-1}$s$^{-1}$. 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.
