Issue 10, 2023

Search for simple β-AIMIIIO2-type intrinsic ferroelectric semiconductors with simultaneous robust built-in electric field and full-spectrum absorption for superior photocatalysts

Abstract

As an intrinsic ferroelectric semiconductor (IFS), β-AIMIIIO2 types, as exemplified by β-CuGaO2, have lately gained increasing attention for photocatalysis due to their intrinsic spontaneous polarization and narrow band-gap. These specific properties are anticipated to effectively address the existing critical issues of the poor light-absorption capacity and low carrier-separation efficiency of the current photocatalysts. Here, we adopted the strategy of unit co-substitution, commencing with the wurtzite-type ZnO, and co-substituted [Zn2+–Zn2+] with [A+–M3+] units, with A+ being Li+, Na+, K+, Rb+, Cs+, Cu+, Ag+, Au+, Pd+, Hg+, and Tl+, and M3+ being B3+, Al3+, Ga3+, and In3+ to form the component database of β-AMO2 series oxides. Through ferroelectric photocatalytic functional material-oriented screening, four leading materials, β-CuGaO2, β-AgGaO2, β-CuInO2, and β-AuInO2, were identified as potential photocatalytic candidates for high-performance IFSs with phase stability, strong polarization, a narrow band-gap, and low effective mass based on first-principles calculations. Furthermore, these four candidate IFSs possessed the property of full-spectrum absorption, of which the spectroscopic limited maximum efficiency (SLME) achieved was 32.28%, 28.04%, 32.57%, and 31.95% based on the optical absorption spectrum calculation and SLME model. These characteristics not only secure their superior properties as photocatalysts but also provide an appropriate substitute for future quantitative research into the interactions between multiple external fields and photocatalytic properties.

Graphical abstract: Search for simple β-AIMIIIO2-type intrinsic ferroelectric semiconductors with simultaneous robust built-in electric field and full-spectrum absorption for superior photocatalysts

Supplementary files

Article information

Article type
Paper
Submitted
07 Dec 2022
Accepted
29 Jan 2023
First published
01 Feb 2023

J. Mater. Chem. A, 2023,11, 5233-5244

Search for simple β-AIMIIIO2-type intrinsic ferroelectric semiconductors with simultaneous robust built-in electric field and full-spectrum absorption for superior photocatalysts

R. Wang, L. Xu, Q. Liu, Q. Shi and X. Liu, J. Mater. Chem. A, 2023, 11, 5233 DOI: 10.1039/D2TA09509B

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