Adsorption, sensing and optical properties of molecules on BC3 monolayer: First-principles calculations

被引：27
|
作者：
Zhao, Zijia [1 ]
Yong, Yongliang [1 ,2 ]
Gao, Ruilin [1 ]
Hu, Song [1 ]
Zhou, Qingxiao [1 ]
Su, Xiangying [1 ]
Kuang, Yanmin [3 ]
Li, Xiaohong [1 ]
机构：
[1] Henan Univ Sci & Technol, Henan Key Lab Photoelect Energy Storage Mat & App, Sch Phys & Engn, Luoyang 471023, Peoples R China
[2] Prov & Ministerial Coconstruct Collaborat Innovat, Luoyang 471023, Peoples R China
[3] Henan Univ, Sch Phys & Elect, Inst Photobiophys, Kaifeng 475004, Peoples R China
来源：
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS | 2021年 / 271卷
基金：
中国国家自然科学基金;
关键词：
Adsorption; Acetone sensor; Optical properties; First-principles calculation; BC3; monolayer; GRAPHENE-LIKE BC3; THERMODYNAMIC PROPERTIES; TEMPERATURE-DEPENDENCE; MECHANICAL-PROPERTIES; ELECTRONIC-PROPERTIES; THERMAL-CONDUCTIVITY; NO2; SR; PHOSPHORENE; PRESSURE;
D O I：
10.1016/j.mseb.2021.115266
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Since acetone gas sensors play a key role in air monitoring and non-invasive diagnosis of diabetes, the realization of high-performance acetone gas sensors is highly important. In this study, the adsorption behaviors and optical properties of CH3COCH3, H2, N2, O2, CO2, H2O, HCN, HCOH, and SO2 molecules on the BC3 monolayer were investigated using first-principles calculations to exploit the possibilities of the BC3 monolayer as a roomtemperature acetone sensor. Our results show that the BC3 monolayer as a room-temperature acetone gas sensor has high selectivity and sensitivity, and rapid response and recovery time. Importantly, the adsorption of CH3COCH3 modifies remarkably the optical properties of the BC3 monolayer, whereas the other adsorption has infinitesimal influence.
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页数：8
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