A First‐Principles Investigation on Microscopic Atom Distribution and Configuration‐Averaged Properties in Cd1−xZnxS Solid Solutions

configuration-averaged properties in Cd1-xZnxS solid solutions Zhaohui Zhou Jinwen Shi Po Wu Liejin Guo International Research Center for Renewable Energy (IRCRE), State Key Laboratory of Multiphase Flow in Power Engineering (MFPE), Xi’an Jiaotong University (XJTU), 28 West Xianning Road, Xi’an, 710049, China The structural, energetic and electronic properties of zinc-blend and wurtzite phase Cd1-xZnxS (0≤x≤1) solid solutions were investigated by the first-principles calculations. It has been revealed that the trend of atom distribution in configurations with the same x can be quantitatively characterized by the average length of Zn-S bond in those configurations. The origin for this trend was attributed to the strong interaction in Zn-S bond which acted against the aggregation of Zn atoms in this solid solution. Using a configuration-averaged method, structural and energetic properties were estimated as a function of Zn content at the level of generalized gradient approximation, while electronic properties were corrected by a hybrid functional. The phase diagrams of both solid solutions were established. The optimal x around 0.5 for photocatalytic hydrogen production was reported by taking both the band edges and band gaps into consideration, which was supported by a variety of experiments.