Functionalization of α-In2Se3 Monolayer via Adsorption of Small Molecule for Gas Sensing

被引：16

作者：

Xie, Zhi ^{[1
]}

Yang, Fugui ^{[2
]}

Xu, Xuee ^{[1
]}

Lin, Rui ^{[1
]}

Chen, Limin ^{[1
]}

机构：

[1] Fujian Agr & Forestry Univ, Coll Mech & Elect Engn, Fuzhou, Fujian, Peoples R China

[2] Fujian Jiangxia Univ, Sch Elect Informat Sci, Fuzhou, Fujian, Peoples R China

来源：

FRONTIERS IN CHEMISTRY | 2018年 / 6卷

关键词：

2D materials; first-principles calculation; In2Se3; charge transfer; gas sensor; INSE MONOLAYER; AB-INITIO; 1ST-PRINCIPLES; GRAPHENE; STRAIN;

D O I：

10.3389/fchem.2018.00430

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Based on first-principles calculations, the adsorption of NO and NO2 gas molecules on the alpha-In2Se3 monolayer have been studied. The adsorption configuration, adsorption energy, electronic structure and charge transfer properties are investigated. It is found that the charge transfer processes of NO and NO2 adsorbed on the surface of alpha-In2Se3 monolayer exhibit electron donor and acceptor characteristics, respectively. After the adsorption of the molecules, the alpha-In2Se3 monolayers have new states near the Fermi level induced by NO and NO2, which can trigger some new effects on the conducting and optical properties of the materials, with potential benefits to gas selectivity. The present work provides new valuable results and theoretical foundation for potential applications of the In2Se3-based gas sensor.

引用

页数：6

共 32 条

[31] MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries
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Zhang, Yongfan
Li, Yi
Lin, Jing
Truhlar, Donald G.
Huang, Shuping
[J]. CHEMISTRY OF MATERIALS, 2018, 30 (10) : 3208 - 3214
[32] Effect of external strain on the charge transfer: Adsorption of gas molecules on monolayer GaSe
Zhou, Changjie
Zhu, Huili
Wu, Yaping
Lin, Wei
Yang, Weihuang
Dong, Linxi
[J]. MATERIALS CHEMISTRY AND PHYSICS, 2017, 198 : 49 - 56

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