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OALib Journal期刊
ISSN: 2333-9721
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Cr 和Mo 掺杂对WS2 晶体能带结构的影响
DOI: 10.14062/j.issn.0454-5648.2015.11.09
Abstract:
基于密度泛函理论的第一性原理平面波赝势方法，研究了单层二硫化钨(WS2)在掺杂Cr和Mo后能带结构的变化，探索不同原子和掺杂量对能带结构的影响，分析了导致能带结构变化的物理机理。计算结果表明当掺杂量较高时，Mo对单层WS2的能带结构几乎没有影响，而Cr则影响很大，表现为Cr掺杂时能带结构由直接带隙变为间接带隙，且带隙宽度随着掺杂量的增加而逐渐减小。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。通过对态密度和电荷密度的分析，揭示了能带变化的根本原因在于Brillouin区中Γ点和K点的本征能量对掺杂所产生的应力的敏感程度不同。
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