采用基于密度泛函理论的第一性原理平面波赝势方法,研究了 Cr 和 Mo 掺杂对单层 WSe2能带结构的影响.计算结果表明,Mo 对单层 WSe2的能带结构没有影响,而Cr则影响很大.随着掺杂浓度的增加,带隙宽度逐渐减小,能带由原来的直接带隙变为了间接带隙.Cr 掺杂后所产生的应力是导致能带结构发生变化的直接原因.
We studied theband structure of Cr- and Mo-doped single-layer WSe2 by using an ab initio method of plane wave potential technique based on the density function theory.Our calculated results showed the energy band structures of single-layer WSe2 are significantly affected by Cr doping,but not by Mo doping.With the in-crease of doping concentration,the effects of Cr doping manifest as the transition of energy band structure from direct to indirect,and the decrease of band gap.Our analysis reveals that strain was the direct reason for the change of band structure in the Cr-doped WSe2 .
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