基于密度泛函理论的单层MoS2纳米材料气敏性能研究

doi:10.16180/j.cnki.issn1007-7820.2019.01.002

电子科技 ›› 2019, Vol. 32 ›› Issue (1): 5-10.doi: 10.16180/j.cnki.issn1007-7820.2019.01.002

基于密度泛函理论的单层MoS₂纳米材料气敏性能研究

臧道俊¹,李运祥²,徐帅¹,王岩¹

^1. 江苏大学机械工程学院,江苏镇江 212013
^2. 苏州大学物理与光电·能源学部,江苏苏州 215006;

收稿日期:2018-01-15 出版日期:2019-01-15 发布日期:2018-12-29
作者简介:臧道俊(1991-),男,硕士研究生。研究方向:低维纳米材料的气敏特性。|李运祥(1991-),男,硕士研究生。研究方向:光学设计与仪器。|徐帅(1992-),男,硕士研究生。研究方向:半导体材料的光电特性。
基金资助:
国家自然科学基金(51575246);江苏省六大人才高峰项目(JXQC-006)

DFT Study on Gas Sensing Property of MoS₂ Monolayer

ZANG Daojun¹,LI Yunxiang²,XU Shuai¹,WANG Yan¹

^1. School of Mechanical Engineering,Jiangsu University,Zhenjiang 212013,China
^2. School of Physics,Optoelectronics and Energy,Soochow University,Suzhou 215006,China

Received:2018-01-15 Online:2019-01-15 Published:2018-12-29
Supported by:
National Natural Science Foundation of China(51575246);Six Talent Peaks Project in Jiangsu Province(JXQC-006)

摘要/Abstract

摘要：

针对由于本征单层二硫化钼纳米材料气敏性能差故不能用作气敏探测的问题,文中采用铝原子替位掺杂材料表面硫原子的方法,改善了材料表面无悬挂键的固有缺陷,从而提升了气敏性。通过对基底进行形成能和电子结构的计算,发现了材料导电性能的提升并证实了掺杂处理实验的可操作性。对其表面进行气体分子的吸附计算的结果显示材料的气敏性能获得极大提升,尤其对于氨气分子,吸附能达到-2.31 eV,电子转移提升至0.38e,吸附长度减小至1.978 ?,证明材料对氨气具有良好的选择性。

关键词: 单层二硫化钼, 掺杂处理, 第一性原理, 能带结构, 态密度, 气敏性能

Abstract:

For the poor gas sensing property of MoS₂ monolayer, Al doping strategy was employed to improve the dangling bonds inherent defects, thereby enhancing gas sensitivity. Through the calculation of formation energy and electron structure, the doping was confirmed experimentally and the conductivity was enhanced. The gas sensing property of material had gotten vastly improvement through the analysis of adsorption. Especially for ammonia, the adsorption energy and the electron transfer reached to -2.31 eV and 0.38e, respectively. The adsorption length reduced to 1.978 ?. Additionally, the doping basement possessed high selectivity to ammonia gas amid three kinds of gases.

Key words: MoS₂ monolayer, doping strategy, first principles theory, band structure, density of state, gas sensing property

中图分类号:

TN304.2

臧道俊,李运祥,徐帅,王岩. 基于密度泛函理论的单层MoS₂纳米材料气敏性能研究[J]. 电子科技, 2019, 32(1): 5-10.

ZANG Daojun,LI Yunxiang,XU Shuai,WANG Yan. DFT Study on Gas Sensing Property of MoS₂ Monolayer[J]. Electronic Science and Technology, 2019, 32(1): 5-10.

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吸附结构		吸附长度l/?	吸附能E_ads/eV	电子转移ΔQ/e
CH₄	本征单层MoS₂	2.978	0.03	0.04
CH₄	单层Al-MoS₂	2.279	-0.46	-0.15
SO₂	本征单层MoS₂	3.450	0.01	0
SO₂	单层Al-MoS₂	2.300	-0.61	0.02
NH₃	本征单层MoS₂	3.520	-0.03	-0.02
NH₃	单层Al-MoS₂	1.978	-2.31	-0.38

基于密度泛函理论的单层MoS₂纳米材料气敏性能研究

DFT Study on Gas Sensing Property of MoS₂ Monolayer

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