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Structure and Electronic Properties and Phase Stabilities of the Cd 1− x Zn x S Solid Solution in the Range of 0≤ x ≤1
Author(s) -
Lu Jibao,
Dai Ying,
Guo Meng,
Wei Wei,
Ma Yandong,
Han Shenghao,
Huang Baibiao
Publication year - 2012
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.201100527
Subject(s) - solid solution , phase diagram , band gap , electronic structure , density functional theory , phase (matter) , electronic band structure , crystal structure , materials science , band diagram , chemistry , chemical physics , thermodynamics , crystallography , computational chemistry , condensed matter physics , physics , optoelectronics , organic chemistry , metallurgy
As an excellent bandgap‐engineering material, the Cd 1− x Zn x S solid solution, is found to be an efficient visible light response photocatalyst for water splitting, but few theoretical studies have been performed on it. A better characterization of the composition dependence of the physical and optical properties of this material and a thorough understanding of the bandgap‐variation mechanism are necessary to optimize the design of high‐efficience photocatalysts. In order to get an insight into these problems, we systematically investigated the crystal structure, the phase stability, and the electronic structures of the Cd 1− x Zn x S solid solution by means of density functional theory calculations. The most energetically favorable arrangement of the Cd, Zn, S atoms and the structural disorder of the solid solution are revealed. The phase diagram of the Cd 1− x Zn x S solid solution is calculated based on regular‐solution model and compared with the experimental data. This is the first report on the calculated phase diagram of this solid solution, and can give guidance for the experimental synthesis of this material. Furthermore, the variation of the electronic structures versus x and its mechanism are elaborated in detail, and the experimental bandgap as a function of x is well predicted. Our findings provide important insights into the experimentally observed structural and electronic properties, and can give theoretical guidelines for the further design of the Cd 1− x Zn x S solid solution.