Electronic Structure and Photoelectric Properties of Te-doped Single-layer MoS2

ZHANG Chang-hua; YU Zhi-qiang; LIAO Hong-hua

doi:10.3788/fgxb20143507.0785

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Electronic Structure and Photoelectric Properties of Te-doped Single-layer MoS₂

更新时间：2020-08-12

- Electronic Structure and Photoelectric Properties of Te-doped Single-layer MoS₂
- Chinese Journal of Luminescence Vol. 35, Issue 7, Pages: 785-790(2014)
- 作者机构：
  
  1. 湖北民族学院电气工程系,湖北恩施,445000
  2. 华中科技大学光学与电子信息学院武汉光电国家重点实验室,湖北武汉,430074
- 作者简介：
- 基金信息：
- DOI：10.3788/fgxb20143507.0785
  CLC： O471.5
- Received：16 April 2014，
  
  Revised：07 May 2014，
  
  Published：03 July 2014
- 稿件说明：
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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, 2014,35(7): 785-790

ZHANG Chang-hua, YU Zhi-qiang, LIAO Hong-hua. Electronic Structure and Photoelectric Properties of Te-doped Single-layer MoS2[J]. Chinese Journal of Luminescence, 2014,35(7): 785-790
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, 2014,35(7): 785-790 DOI： 10.3788/fgxb20143507.0785.

ZHANG Chang-hua, YU Zhi-qiang, LIAO Hong-hua. Electronic Structure and Photoelectric Properties of Te-doped Single-layer MoS2[J]. Chinese Journal of Luminescence, 2014,35(7): 785-790 DOI： 10.3788/fgxb20143507.0785.

摘要

采用基于密度泛函理论的第一性原理计算，研究了Te掺杂对单层MoS

能带结构、电子态密度和光电性质的影响。结果表明，本征单层MoS

属于直接带隙半导体材料，其禁带宽度为1.64 eV。本征单层MoS

的价带顶主要由S-3p态电子和Mo-4d态电子构成，而其导带底则主要由Mo-4d态电子和S-3p态电子共同决定；Te掺杂单层MoS

为间接带隙半导体材料，其禁带宽度为1.47 eV。同时通过Te掺杂，使单层MoS

的静态介电常数增大，禁带宽度变窄，吸收光谱产生红移，研究结果为单层MoS

在光电器件方面的应用提供了理论基础。

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 MoS

. The calculated results indicate that the direct band-gap of pure single-layer MoS

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 MoS

. Meanwhile

the indirect band-gap of Te-doped single-layer MoS

is 1.47 eV

while the band gap of Te-doped single-layer MoS

has decreased and the optical absorption has shown a red-shifted observably as compared with the pure single-layer MoS

which provides important theoretical guidance for the applications of single-layer MoS

in optical detectors.

关键词

Keywords

references

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