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A First‐Principles Investigation on Microscopic Atom Distribution and Configuration‐Averaged Properties in Cd 1− x Zn x S Solid Solutions
Author(s) -
Zhou Zhaohui,
Shi Jinwen,
Wu Po,
Guo Liejin
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402164
Subject(s) - wurtzite crystal structure , solid solution , atom (system on chip) , chemistry , phase (matter) , electronic structure , band gap , distribution (mathematics) , hydrogen atom , crystallography , thermodynamics , materials science , computational chemistry , group (periodic table) , physics , mathematics , optoelectronics , organic chemistry , hexagonal crystal system , computer science , embedded system , mathematical analysis
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 ZnS bonds. The origin of this trend was attributed to the strong interaction of the ZnS 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.