Issue 16, 2023

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

Abstract

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 (IV) 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.

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

Supplementary files

Article information

Article type
Paper
Submitted
18 Dec 2022
Accepted
16 Mar 2023
First published
12 Apr 2023

Phys. Chem. Chem. Phys., 2023,25, 11620-11629

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

X. Liu, J. Qiu, Q. Huang, X. Chen, J. Yu and J. Bao, Phys. Chem. Chem. Phys., 2023, 25, 11620 DOI: 10.1039/D2CP05913D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements