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Updated: Apr 26, 2026
Atom Probe Tomography Studies on the CuIn,GaSe2 Grain Boundaries
Published on: April 22, 2013
A first-principles investigation on microscopic atom distribution and configuration-averaged properties in
Zhaohui Zhou1, Jinwen Shi, Po Wu
1International 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.
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.
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