First-principles study on the elastic, electronic and photocatalytic properties of multiferroic material InFeO3 under strain

Autor: Xing-Yuan Chen, Xiang-Fu Xu, Guo-Xia Lai, Kun-Ren Su, Jia-Jun Tang, Han-Lu Wang, Wei-Ling Zhu, Hong Ji, Su-Mei Hu
Rok vydání: 2021
Předmět:
Zdroj: International Journal of Modern Physics B. 35:2150215
ISSN: 1793-6578
0217-9792
DOI: 10.1142/s0217979221502155
Popis: The elastic and photocatalytic properties of multiferroic material InFeO3 under strain are calculated through density functional theory. The calculated results indicate that the intrinsic InFeO3 and the strained InFeO3 meet the mechanical stability conditions and hold a relatively larger elastic coefficient than popular multiferroic material BiFeO3. The calculated bandgap and band edge of InFeO3 under tensile strain show that InFeO3 could be a high-efficiency photocatalytic hydrogen production material. InFeO3 under tensile strain holds the ability of photocatalytic water splitting to produce hydrogen with excellent ferroelectric, mechanical properties and absorption of visible light.
Databáze: OpenAIRE