剪切形变下掺杂及缺陷对MoS2电子结构的影响

本文利用密度泛函理论，研究剪切形变下掺杂改性及不同类型缺陷对MoS2电子结构的影响。发现：剪切形变下，MoS2+P体系为相对最稳定的结构，掺杂改性相较于缺陷对模型稳定性影响更小；模型MoS2+P+Se中P-Mo键易形成共价键，而其中的Se-Mo键和MoS2+P-Mo-S模型中的P-Mo键，易形成离子键；掺杂使MoS2模型能隙变大，而缺陷使能隙减小，且S和Mo原子共缺陷的模型带隙为0；缺陷相较于掺杂改性模型，更能使Mo原子周围增加电荷聚集度，带隙值更低，更能影响或调控模型的电子结构。

Effects of doping and defects on the electronic structure of MoS2 under shear deformation

This paper uses density functional theory to study the effects of doping modification and different types of defects on the electronic structure of MoS2 under shear deformation. It is found that the MoS2+P system is the most stable structure under shear deformation, and the doping modification has less effect on the stability of the model than defects; the P-Mo bond in the model MoS2+P+Se is easy to form a covalent bond , And the Se-Mo bond and the P-Mo bond in the MoS2+P-Mo-S model are easy to form ionic bonds; doping makes the energy gap of the MoS2 model larger, and the defect reduces the energy gap, and S and The band gap of the Mo atom co-defect model is 0; compared with the doped modification model, the defect can increase the charge accumulation around the Mo atom, the band gap value is lower, and it can more influence or control the electronic structure of the model.