Study of structural, elastic, electronic, and vibrational properties of MRh2O4 (M = Cd and Zn) spinels: DFT-based calculations


Uğur Ş. , Akbudak S., Kushwaha A. K. , Bayrak G.

JOURNAL OF MOLECULAR MODELING, vol.26, no.6, 2020 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 26 Issue: 6
  • Publication Date: 2020
  • Doi Number: 10.1007/s00894-020-04397-2
  • Title of Journal : JOURNAL OF MOLECULAR MODELING

Abstract

Solar-assisted water splitting using photoelectrochemical cells (PECs) is one of the promising ways for the production of hydrogen to store renewable energy. Semiconducting materials are used as a key factor which controls the overall energy conversion efficiency in PECs. However, finding new semiconductors with appropriate properties (stability, efficient charge separation and transport, abundant and visible light absorption) is still a challenge for developing new materials for solar water splitting. Spinel-type structures which have suitable band gaps for visible light harvesting are promising candidates for PEC applications. In this study, first principles method within density functional theory (DFT) have been used to study the structural, elastic, electronic, and vibrational properties of MRh2O4 (M = Cd and Zn) for cubic spinel phase. Present study reveals that the CdRh2O4 and ZnRh2O4 in spinel structure are semiconducting in nature and they also satisfy the stability criterion. Thus, studied spinels can be used as semiconductors in PEC applications.