Lattice Thermal Transport of BAs, CdSe, CdTe, and GaAs: A First Principles Study

This article presents a demonstration of the significant impact that the atomic masses of constituent atoms and the isotopically pure and heavy property of a constituent atom have on the thermal conductivity in the zinc blende crystal structure of semiconductor materials. We take boron arsenide and gallium arsenide from the semiconductors of groups \(({\textbf{iii}} - {\textbf{v}})\) as well as cadmium selenide and cadmium telluride from the semiconductors of groups \(({\textbf{ii}} - {\textbf{vi}})\). Thermal conductivity is acquired by using the first-principles calculation technique and the Boltzmann transport equation with the relaxation time approximation. The corresponding thermal conductivity of CdSe and CdTe are \({\textbf {7.58}}\) \({\textbf {Wm}}^{-1}{} {\textbf {K}}^{-1}\) and \({\textbf {5.27}}\) \({\textbf {Wm}}^{-1}{} {\textbf {K}}^{-1}\) at room temperature \(({\textbf {300}}\,{\textbf {K}})\) , which is significantly lower than that of BAs. We performed calculations of phonon scattering, group velocities, relaxation time, mean free path, and the mode Grüneisen parameter to investigate such differences in their thermal characteristics. The outcomes of our research have the potential to enhance our understanding of the mechanisms of heat transfer in BAs, CdSe, CdTe, and GaAs, and to validate the criteria for identifying semiconductor materials with high thermal conductivity, thereby enabling the design of more efficient nano-electronics.