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A systematic first principles study has been carried on zinc oxide and their Cd-substituted ternary alloys in the zinc blende phase for the measurement of various thermodynamic parameters over a wide range of temperature (0–1200 K) and pressure (0–10 GPa). A significant change in various thermodynamic parameters of Cd-substituted ZnO has been noted. Cd-rich Cd x Zn 1−x O has the least thermal conductivity, bulk modulus and Debye temperature, whereas maximum molar heat capacities, Grüneisen parameter and entropy. The anharmonicity of the semiconducting system changes in response to temperature and pressure variation, which in turn control thermal expansion. Internal energy, free energy and entropy are more temperature sensitive as compared to pressure.

First Principles Study of Thermodynamic Properties of Cd x Zn 1−x O (0 ≤ x ≤ 1) Ternary Alloys