材料科学
极限抗拉强度
兴奋剂
带隙
单层
半导体
拉伸应变
复合材料
拉伤
直接和间接带隙
光电子学
纳米技术
医学
内科学
作者
Dan Su,Guili Liu,Xuewen Gao,Jianlin He,Yuling Chen,Jingwei Zhao,Guoying Zhang
标识
DOI:10.1142/s0217984924501641
摘要
A first-principles method was used to explore the influence of tensile strain on the electrical and optical characteristics of Nb-doped MoSe 2 . The tensile strain has been discovered to have a higher influence on the electrical structure of the Nb-doped MoSe 2 system than pure monolayer MoSe 2 . According to the energy band structure study, the pure monolayer MoSe 2 is a direct bandgap semiconductor, but the system doped with Nb instead of Mo atoms is a p-type-doped semiconductor. The bandgap of the Nb-doped MoSe 2 system decreases gradually with the increase of tensile strain, but still maintains the p-type semiconductor properties, and the bandgap of the pure monolayer MoSe 2 also decreases gradually with the increase of tensile strain. From the density of states analysis, it is found that for the total density of states of the doped system at different tensile strains, it is mainly contributed by the Mo-4d and Se-4p orbitals. The optical properties analysis showed that the doped system under tensile strain had higher absorption coefficient and reflectance peak than the Nb-doped MoSe 2 system without tensile strain. Additionally, the doped system showed redshift phenomenon in both the absorption and reflection peaks as the tensile strain increased.
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