人工晶体学报2017，Vol.46Issue(9)：1665-1671,7.
O、Se和Te掺杂对单层MoS2电子能带结构和光学性质的影响
Effect of O, Se and Te Doping on the Electronic Band Structure and Optical Properties of Single Layer MoS2
张耀予 1肖岗 2王鹤 2林一歆1
作者信息
- 1. 华中科技大学中欧清洁与可再生能源学院,武汉 430074
- 2. 华中科技大学能源与动力工程学院,武汉430074
- 折叠
摘要
Abstract
Based on the first principles method of density-functional theory , structural parameters , band structures , redox potentials , density of states , light absorption properties and photocatalysis potential of both pure and O, Se and Te doping single-layer MoS2 were calculated.The results indicate that the lattice parameter and bond length of pure and doped single-layer MoS2 increase with the increase of atomic radius , and the bond angle decrease with atomic radius increasing .The band gap becomes smaller and electrical conductivity become stronger after doping .Pure and doped single-layer MoS2 both have potential as photocatalyst in water splitting .Because the bottom edge of the conduction band is higher than the reduction potential of H 2 O/H2 , and the top edge of the valence band is lower than the oxidation potential of O2/H2 O.However, pure and O-doping single-layer MoS2 have low photocatalytic efficiency due to a extreme imbalance of redox potentials with electron-hole demand .After Se and Te doping , dopped single-layer MoS2 have higher photocatalytic capacity by equilibrating redox potentials and electron-hole demands. Meanwhile, the dopped single-layer MoS2 have better optical absorption , especially for visible light absorption .This research give a helpful support to screen the suitable doping for single-layer MoS2 , and to improve the performance of photocatalytic water splitting .关键词
单层MoS2掺杂/第一性原理/能带结构/态密度/光催化潜力Key words
single-layer MoS2 doping/first principle/band structure/density of state/photocatalysis potential分类
化学化工引用本文复制引用
张耀予,肖岗,王鹤,林一歆..O、Se和Te掺杂对单层MoS2电子能带结构和光学性质的影响[J].人工晶体学报,2017,46(9):1665-1671,7.
