Abstract The aim of this study was to investigate the photocatalytic properties of tetragonal cadmium germanium diphosphide. In order to achieve this, stability probe and a careful examination of the surface properties is crucial. From our analysis done using the first principle technique, this ternary compound displays structural, mechanical and vibrational stability based on its cohesive energy, elastic constants and phonon dispersion. Moreover, from the values of the computed band edge positions that were obtained using both the Mulliken and band gap center techniques, the ternary CdGeP2 is able to straddle the water redox potential. Thus, it shows the viability to split water into hydrogen and oxygen, resulting in clean energy generation. Hence, this study provides a worthwhile undertaking towards solving the impending energy crisis through the identification, characterization and optimization of materials that are exceptional for artificial photocatalytic applications.

中文翻译：

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CdGeP2 的结构稳定性、表面和光催化性能：DFT 研究

摘要 本研究旨在研究四方晶系二磷化锗镉的光催化性能。为了实现这一点，稳定性探针和对表面特性的仔细检查至关重要。根据我们使用第一原理技术进行的分析，这种三元化合物显示出基于其内聚能、弹性常数和声子色散的结构、机械和振动稳定性。此外，根据使用马利肯和带隙中心技术获得的计算带边缘位置的值，三元 CdGeP2 能够跨越水氧化还原电位。因此，它显示了将水分解成氢和氧的可行性，从而产生清洁能源。因此，