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Lattice thermal transportation of group (iii-v) and (ii-vi) semiconductors using the first principles calculations

Recently Cadmium Selenide and Cadmium Telluride has gain interest because of their unique physical properties and their application on the semiconductor technology, quantum dot technology, high efficiency solar cell, thermoelectric application, high electro-optic effect and many more. In this article, we studied the phonon thermal transport properties of CdSe and CdTe compared with widely used semiconductor materials Boron Arsenide and Gallium Arsenide. Thermal conductivity is calculated by using the first principles calculations technique and the Boltzmann transport equation with the relaxation time approximation (RTA). The corresponding thermal conductivity of CdSe and CdTe is 7.58 and 5.27Wm-1K-1 at room temperature (300K) and that is significantly lower than BAs. The mass difference between two constituting atoms of BAs plays an important role in high thermal conductivity and we further calculated phonon scattering, group velocities, relaxation time and mean free path to investigate in depth. We also calculated the mode-gruneisen parameter. Our results can help to better understand how heat is transmitted in BAs, CdSe, CdTe, GaAs and it may help to design semiconductor heterostructures.

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