摘要
近年来,一种新型的二维半导体材料黑磷,由于其特殊的物理性质而引起广泛关注。文章利用第一性原理系统研究了硫原子吸附在黑磷表面浓度对带隙的影响。研究发现原子在2×2的超胞中吸附时带隙由原始0.81eV变为1.06eV,同时增大了结构的稳定性。当我们改变吸附浓度带隙值也随之改变,结果显示硫原子吸附黑磷表面在2×2-2,3×3-2,4×4-2,2×2,3×3,4×4的超胞中,硫原子双边吸附在黑磷表面时吸附能量负的更大。
In recent years,a new type of two-dimensional semiconductor material,black phosphorus,has attracted wide attention due to its special physical properties.In this paper,the effect of sulfur atom adsorption on the surface concentration of black phosphorus on the band gap is studied by using the first-principles system.It was found that the band gap changed from the original 0.81eV to 1.06eV when the atom was adsorbed in the 2×2 supercell,and the structural stability was increased.When we change the adsorption concentration band gap value also changes,the results show that the sulfur atom adsorbs black phosphorus surface in 2×2-2,3×3-2,4×4-2,2×2,3×3,4×4 supercells,sulfur atoms are bilaterally adsorbed on the surface of black phosphorus with greater strength.
出处
《科技创新与应用》
2019年第33期13-14,共2页
Technology Innovation and Application
关键词
二维材料黑磷双边吸附
单边吸附
硫原子
bilateral adsorption of black phosphorus on two-dimensional materials
unilateral adsorption
sulfur atom
作者简介
胡俊灵(1993-),女,硕士在读,研究方向:凝聚态纳米材料。
