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Configuration dependence of the properties of Cd 1– x Z n x S solid solutions by first‐principles calculations
Author(s) -
Zhou Zhaohui,
Shi Jinwen,
Wu Po,
Guo Liejin
Publication year - 2014
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201350180
Subject(s) - wurtzite crystal structure , enthalpy , solid solution , enthalpy of mixing , mixing (physics) , lattice constant , band gap , bowing , thermodynamics , materials science , chemistry , zinc , crystallography , analytical chemistry (journal) , physics , diffraction , optics , philosophy , metallurgy , chromatography , theology , optoelectronics , quantum mechanics
Cd 1− x Zn x S solid solutions have drawn much attention for the extensive potential applications. In this paper, we systematically computed the lattice constant, mixing enthalpy and bandgap for each configuration of zinc‐blende (ZB) and wurtzite (WZ) type Cd 1− x Zn x S ( x = 0, 0.25, 0.5, 0.75, 1) solid solutions using the first‐principles method, and quantitatively revealed that the Zn–S bond was the most critical factor in determining the relative stability among different configurations with the same composition, as well as the order of the bandgap. Using the configuration‐averaged method, the average values of these properties, as well as the optical bowing coefficient, were obtained. We estimated the influence of the configuration average on these quantities, indicating that the configuration average significantly affected the mixing enthalpy, which explicitly determined the phase stability of the solid solutions.