Abstract
The structural and thermomechanical properties of zincblende ZnX (X = S, Se, Te) compounds have been investigated based on the moment method in statistical mechanics. Expressions for the lattice constant, atomic mean-square displacement (MSD), and elastic moduli (Young’s modulus, bulk modulus, and shear modulus) of the zincblende compounds were derived. The results show that the quantum-mechanical zero-point vibrations make the main contribution to the atomic MSDs at low temperature. At high temperature, due to the predominance of anharmonicity, the atomic MSDs increase rapidly with increasing temperature. The Young’s modulus and shear modulus of the zinc chalcogenides ZnX (X = S, Se, Te) were calculated. The data derived from this research can be seen as useful references for future experiments.
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