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中文摘要：
基于第一性计算方法系统地研究了摩尔角对双层MoS2结构稳定性和电子能带结构的影响。总能计算表明旋转起始T1构型最稳定,旋转双层MoS2的稳定性次之,旋转截至T2构型稳定性最差。能带结构指出计算体系的带隙值随着双层MoS2中单个MoS2能量的增加而增加,且随着旋转角度的变化可以实现双层MoS2的带隙从间接带隙转变为直接带隙。分析不同摩尔角度下的双层MoS2的CBM和VBM可以得知,双层结构较单层结构而言CBM和VBM都发生了电荷重排,出现电荷局域化现象。通过计算电子和空穴的有效质量发现载流子的有效质量随着局域化程度的增加而变大。
英文摘要：
A systematic study on the stability and electronic structure of the twisted bilayer MoS2 based on the first principles have been presented.The structure stability calculation indicate that the structure T1 with twisted angle（=0）is the most stable one,while the structure T2 with twisted angle（=60）is the most unstable one.Our electronic structure indicate that the value of the bandgap increased with the energy per MoS2 molecule.And with the variation of the twisted angle,the bandgap can tune from the indirect bandgap to the direct bandgap.Compared with the single layer MoS2 the CBM and VBM charge have been redistributed and the electron are localized.Our calculation results also indicate that the effective mass of the electron and the vacancy increased with the degree of electron localization.
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