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

作者：Xu, Xiang-Fu; Lai, Guo-Xia; Su, Kun-Ren; Wang, Han-Lu; Hu, Su-Mei; Zhu, Wei-Ling; Tang, Jia-Jun; Ji, Hong; Chen, Xing-Yuan^*

来源：International Journal of Modern Physics B, 2021, 35(21): 2150215.

DOI：10.1142/S0217979221502155

• Elastic
• strain
• photocatalytic
• R3c-InFeO3

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.

• 单位
  广东工业大学; 茂名学院