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.

中文翻译：

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MRh2O4（M = Cd和Zn）尖晶石的结构，弹性，电子和振动特性的研究：基于DFT的计算。

使用光电化学电池（PEC）进行太阳能辅助的水分解是生产氢以存储可再生能源的有前途的方法之一。半导体材料被用作控制PEC整体能量转换效率的关键因素。然而，寻找具有适当特性（稳定性，有效的电荷分离和传输，充足的可见光吸收）的新半导体仍然是开发用于太阳能水分解的新材料的挑战。具有合适的带隙用于可见光收集的尖晶石型结构是PEC应用的有希望的候选者。在这项研究中，已使用密度泛函理论（DFT）中的第一原理方法研究MRh ₂ O的结构，弹性，电子和振动特性立方尖晶石相为₄（M = Cd和Zn）。目前的研究表明，尖晶石结构中的CdRh ₂ O ₄和ZnRh ₂ O ₄本质上是半导体，并且还满足稳定性标准。因此，已研究的尖晶石可用作PEC应用中的半导体。