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.

引用

页数：8

共 50 条

[31] Influence of Oxygen Vacancies on the Electronic and Optical Properties of Zirconium Dioxide from First-Principles Calculations
Pan, Yong
JOURNAL OF ELECTRONIC MATERIALS, 2019, 48 (08) : 5154 - 5160
[32] Adsorption of gas molecules on Cu impurities embedded monolayer MoS2: A first-principles study
Zhao, B.
Li, C. Y.
Liu, L. L.
Zhou, B.
Zhang, Q. K.
Chen, Z. Q.
Tang, Z.
APPLIED SURFACE SCIENCE, 2016, 382 : 280 - 287
[33] Manipulating the electronic and magnetic properties of ZnO monolayer by noble metal adsorption: A first-principles calculations
Chen, Lanli
Li, Shaozhen
Cui, Yuanyuan
Xiong, Zhihua
Luo, Hongjie
Gao, Yanfeng
APPLIED SURFACE SCIENCE, 2019, 479 : 440 - 448
[34] Tuning the structural, electronic, mechanical and optical properties of silicene monolayer by chemical functionalization: A first-principles study
Bao, Aida
Li, Xuechao
Guo, Xin
Yao, Haiting
Chen, Mengni
VACUUM, 2022, 203
[35] First-principles calculations of vibrational and optical properties of half-Heusler NaScSi
Kars Durukan, Ilknur
Oztekin Ciftci, Yasemin
INDIAN JOURNAL OF PHYSICS, 2021, 95 (11) : 2303 - 2312
[36] First-principles calculations of structural, electronic, optical and elastic properties of LiEu2Si3
Long, Jianping
Yang, Lijun
Li, Dongmei
Chen, Haichuan
SOLID STATE SCIENCES, 2013, 20 : 36 - 39
[37] Structural, elastic and mechanical properties of orthorhombic SrHfO3 under pressure from first-principles calculations
Feng, Li-ping
Liu, Zheng-tang
Liu, Qi-jun
PHYSICA B-CONDENSED MATTER, 2012, 407 (12) : 2009 - 2013
[38] First-principles modeling of molecular adsorption on an InSe monolayer
Lei, Xue
Zatsepin, Anatoly F.
EMERGING MATERIALS RESEARCH, 2023, 12 (04) : 395 - 403
[39] Alkali metal decorated BC3 monolayer as sensing material for warfare agents
Munsif, Sajida
Ayub, Khurshid
Nur-e-Alam, Mohammad
Nerukh, Dmitry
Ul-Haq, Zaheer
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2024, 1234
[40] Gas Sensing of Monolayer GeSe: A First-Principles Study
Zhuang, Qinqin
Yang Weihuang
Lin, Wei
Dong, Linxi
Zhou, Changjie
NANO, 2019, 14 (10)

← 1 2 3 4 5 →