发光学报Issue(7)：785-790,6.DOI:10.3788/fgxb20143507.0785
Te掺杂单层MoS2的电子结构与光电性质
Electronic Structure and Photoelectric Properties of Te-doped Single-layer MoS2
摘要
Abstract
We have performed first-principles calculations based the framework of density-functional theory to determine the effects of Te doping on the band structure, density of state and photoelectric properties of single-layer MoS2 . The calculated results indicate that the direct band-gap of pure sin-gle-layer MoS2 is 1. 64 eV. The top of valence band is fundamentally determined by the S-3p and Mo-4d states, and the bottom of conduction band is occupied by the Mo-4d and S-3p states in the pure single-layer MoS2 . Meanwhile, the indirect band-gap of Te-doped single-layer MoS2 is 1. 47 eV, while the band gap of Te-doped single-layer MoS2 has decreased and the optical absorption has shown a red-shifted observably as compared with the pure single-layer MoS2 , which provides impor-tant theoretical guidance for the applications of single-layer MoS2 in optical detectors.关键词
第一性原理/单层MoS2/电子结构/光电性质Key words
first-principles/single-layer MoS2/electronic structure/photoelectric properties分类
数理科学引用本文复制引用
张昌华,余志强,廖红华..Te掺杂单层MoS2的电子结构与光电性质[J].发光学报,2014,(7):785-790,6.基金项目
国家自然科学基金(61263030) （61263030）
湖北省教育厅科学技术研究计划(B20122903)资助项目 （B20122903）
