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

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.

First principles investigations of the structural, elastic, vibrational, and thermodynamic properties of TiMg2O4 oxide spinels: cubic and tetragonal phases.

In the present study ab initio methology under density functional theory with generalized gradient approximation is used to study the structural, elastic, and vibrational properties of TiMg2O4 with cubic and tetragonal phases with space groups (Fd[Formula: see text]m) and P4_122, respectively. The present study shows that the studied compound TiMg2O4 is mechanically stable in both phases. Both phases have ductile nature and strong anisotropic properties, and it is also observed that the tetragonal phase has more anisotropic properties compared to the cubic phase. Obtained structural parameters are in good agreement with related literature.