First-principles Study of SO2 and NO Gas Sensors Based on SnTe Monolayer

被引：1

作者：

Wei, Guang ^{[1
,2
]}

Pang, Jianhua ^{[1
,2
]}

Zhang, Jiwei ^{[1
,2
]}

Chen, Hui ^{[1
,2
]}

Yan, Jin ^{[1
,2
]}

Wei, Songrui ^{[3
]}

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：

CHEMISTRYSELECT | 2022年 / 7卷 / 45期

基金：

中国国家自然科学基金;

关键词：

Adsorption; Charge transfer; First-Principles; Gas Sensing; SnTe; GRAPHENE; ADSORPTION; NANOSTRUCTURES; PHOSPHORENE; NANOFLAKES;

D O I：

10.1002/slct.202204120

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structural and electronic properties of SnTe monolayer after the adsorption of gas molecules (CH4, CO2, NH3, CO, H2S, NO, SO2, NO2 and Cl-2) were investigated by first-principles calculations based on density functional theory (DFT). The results showed that SO2, NO, NO2 and Cl-2 were chemisorbed on SnTe monolayer with strong adsorption energies. In addition, because of the high sensitivity of the adsorption of SO2 and NO gases on SnTe monolayer, the bandgap of the developed system changed significantly, with a reduction of 22.88 % and 71.65 %, respectively. The results indicate that SnTe monolayer has highly sensitive SO2 and NO gas detection capability, especially for NO. And it can act as a disposable gas sensor or metal-free catalyst for the detection and catalysis of pollution gases, such as NO2 and Cl-2.

引用

页数：7

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