A first-principles study of impurity effects on monolayer MoS2: bandgap dominated by donor impurities

被引：14

作者：

Zhang, Hua ^{[1
,2
]}

Zhou, Wenzhe ^{[1
]}

Yang, Zhixiong ^{[1
]}

Wu, Shoujian ^{[1
]}

Ouyang, Fangping ^{[1
]}

Xu, Hui ^{[1
]}

机构：

[1] Cent South Univ, Inst Super Microstruct & Ultrafast Proc Adv Mat, Sch Phys & Elect, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China

[2] Changsha Univ Sci & Technol, Sch Phys & Elect Sci, Changsha 410111, Hunan, Peoples R China

来源：

MATERIALS RESEARCH EXPRESS | 2017年 / 4卷 / 12期

基金：

中国国家自然科学基金;

关键词：

molybdenum disulfide; doping; electronic structure; first principles; TRANSITION-METAL DICHALCOGENIDES; ELECTRONIC-STRUCTURE; SINGLE-LAYER; ADSORPTION; GRAPHENE; STRAIN;

D O I：

10.1088/2053-1591/aa9a82

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Based on the first principles calculation, the electrical properties and optical properties of monolayer molybdenum disulfide (MoS2) substitutionally doped by the VB and VIIB transition metal atoms (V, Nb, Ta, Mn, Tc, Re) were investigated. It is found that n-type doping or p-type doping tunes the Fermi level into the conduction band or the valence band respectively, leading to the degenerate semiconductor, while the compensatorily doped systems where the number of valence electrons is not alerted remain direct band gap ranging from 0.958 eV to 1.414 eV. According to the analysis on densities of states, the LUMO orbitals of donor impurities play the crucial role in band gap tuning. Hence, the band gap and optical properties of doped MoS2 are dominated by the species of the donor. Due to the reduction of the band gap, doped MoS2 have a lower threshold energy of photon absorption and an enhanced absorption in near infrared region. These results provide a significant guidance for the design of new 2D optoelectronic materials based on transition metal disulfide.

引用

页数：7

共 37 条

[1] Graphene, related two-dimensional crystals, and hybrid systems for energy conversion and storage [J].