title: A first-principles investigation on microscopic atom distribution and configuration-averaged properties in Cd(1-x)Zn(x)S solid solutions.
abstract: The structural, energetic, and electronic properties of zincblende and wurtzite phase Cd(1-x)Zn(x)S (0≤x≤1) solid solutions were investigated by first-principles calculations. It was revealed that the trend of atom distribution in configurations with the same x value can be quantitatively characterized by the average length of the Zn-S bonds. The origin of this trend was attributed to the strong interaction of the Zn-S bonds, which acted against the aggregation of Zn atoms in this solid solution. By using a configuration-averaged method, structural and energetic properties were estimated as a function of Zn content at the level of the generalized gradient approximation, whereas electronic properties were corrected by using a hybrid functional. Phase diagrams of both solid solutions were established. An optimal x value of approximately 0.5 for photocatalytic hydrogen production was determined by taking both the band edges and band gaps into consideration; this conclusion was supported by the results of a variety of experiments.
authors: 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). zzhlax@mail.xjtu.edu.cn.
authors: Zhaohui
authors: Z
authors: Zhou
authors: Jinwen
authors: J
authors: Shi
authors: Po
authors: P
authors: Wu
authors: Liejin
authors: L
authors: Guo
keywords: cadmium; density functional calculations; photolysis; solid-state structures; zinc