All-inorganic halide perovskite CsPbBr3: a DFT study of a self-powered formaldehyde sensor

被引：8

作者：

Liu, Xiaodong ^{[1
]}

Qiu, Jian ^{[1
]}

Huang, Qing ^{[1
]}

Chen, Xianping ^{[2
,3
]}

Yu, Jiabing ^{[2
,3
]}

Bao, Jiading ^{[1
]}

机构：

[1] Guilin Univ Elect Technol, Fac Mech & Elect Engn, Guangxi Key Lab Mfg Syst & Adv Mfg Technol, Guilin 541004, Peoples R China

[2] Chongqing Univ, Key Lab Optoelect Technol & Syst, Educ Minist China, Chongqing 400044, Peoples R China

[3] Chongqing Univ, Coll Optoelect Engn, Chongqing 400044, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2023年 / 25卷 / 16期

基金：

中国国家自然科学基金;

关键词：

GAS-SENSING PROPERTIES; LATTICE-CONSTANT; MONOLAYER; STABILITY; CESIUM; SENSITIVITY; PERFORMANCE; SELECTIVITY; ADSORPTION; PREDICTION;

D O I：

10.1039/d2cp05913d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The high surface activity and large specific surface area of metal halide perovskite materials create favorable conditions for improving the sensitivity and selectivity of gas sensors. Meanwhile, the high photoelectric conversion efficiency makes perovskite materials the best candidates for new self-powered gas sensing systems. Therefore, the adsorption mechanism of several volatile organic compounds (VOCs) on CsPbX3 (X = Cl, Br, and I) surfaces was investigated based on first-principles calculations and the non-equilibrium Green's function, including C2H6, CH4, CH3OH, and CH2O. The results show that CsPbBr3 (CPB) has excellent gas-sensing properties for CH2O molecules. The current-voltage (I-V) curves indicate that the transport properties of CH2O after adsorption on the CPB surface had a clear response. Moreover, the good mechanical response makes the adsorption process reversible and provides the possibility for flexible devices. Finally, the good absorption spectrum lays the foundation for the application of CPB in photovoltaic (PV) self-powered sensors. Therefore, we predict that CPB is expected to be a candidate for a CH2O gas sensor with high sensitivity and selectivity.

引用

页码：11620 / 11629

页数：10

共 86 条

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