Theoretical Prediction of Thermodynamic Properties of CdxZn1-xS (0≤x≤1) under the Effects of Pressure (0-10 GPa) and Temperature (0-1200 K) |
| N. ul Aarifeen, A. Afaq
Centre of Excellence in Solid State Physics, University of the Punjab, Quaid e Azam campus, Lahore-54590, Pakistan |
| Received: August 6, 2019; revised version November 17, 2019; in final form November 25, 2019 |
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| A comprehensive study of thermodynamic properties of Cd-substituted zinc sulphide (zinc blende phase) has been performed by using quasi harmonic Debye model in a wide range of temperature (0-1200 K) and pressure(0-10 GPa). The Cd substitutions can effectively tailor the thermodynamic properties of various materials to get desirable properties. Cd rich CdxZn1-xS have least thermal conductivity, bulk modulus, and the Debye temperature whereas the molar heat capacities, the Grüneisen parameter, and entropy are found to be relatively high. The anharmonicity of the semiconducting system changes in response of variation in temperature and pressure which in turn control the thermal expansion of the CdxZn1-xS. Internal energy, free energy, and entropy are more temperature sensitive as compared to the pressure. |
DOI:10.12693/APhysPolA.137.332 topics: density functional theory, thermal conductivity, free energy, heat capacity |