Theoretical Study and Application of Doped 2D PbSe for Toxic Gases

被引：1
作者：
Zhang, Jiwei [1 ,2 ]
Pang, Jianhua [1 ,2 ]
Chen, Hui [1 ,2 ]
Wei, Guang [1 ,2 ]
Wei, Songrui [3 ]
Yan, Jin [1 ,2 ]
机构：
[1] Guangdong Ocean Univ, Zhanjiang 524088, Peoples R China
[2] Guangdong Ocean Univ, Shenzhen Inst, Shenzhen 518120, Peoples R China
[3] Shenzhen Univ, Inst Microscale Optoelect, Shenzhen 518060, Peoples R China
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2023年 / 260卷 / 01期
基金：
美国国家科学基金会;
关键词：
doping; first-principles calculations; gas sensors; PbSe; toxic gases; CHALCOGENIDES; ADSORPTION; SENSOR; MXENE; NO2;
D O I：
10.1002/pssb.202200250
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Herein, 2D doped PbSe is used to design a gas sensor to monitor the presence of SO2 and Cl-2. The stability and feasibility of doped materials are studied. Based on first principles, the adsorption of toxic gases by 2D doped PbSe is verified by density of states, Bader charge, electron localization function, and differential charge density calculations. The calculation results show that Ge1Ge3 and Sn-1 are suitable for adsorption of Cl-2, and the bandgap decreases by roughly 69%. Ge1Ge2 and Sn-1 are suitable for adsorption of SO2, and the bandgap decreases by roughly 38%. This provides the possibility of designing gas sensors for SO2 and Cl-2 based on 2D doped PbSe.
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页数：7
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