Boltzmann equations and ab initio calculations: comparative study of cubic and wurtzite CdSe

Abstract

The electronic and optical properties of CdSe in two phases, cubic and wurtzite, have been studied by first principal calculations using the density functional theory. The optical parameters such as transmittance, optical absorption, refractive index and extinction coefficient have been investigated. We have calculated also the band structure, and total/partial density of state using the full potential-linearized augmented plane wave method with the local density approximation, generalized gradient approximation and the modified Becke–Johnson functional (mBJ), implemented in the Wien2k package. With the mBJ approximation the gap found for cubic and wurtzite structure is direct and is equal to 1.85 and 1.7 eV respectively, what corresponds to the experiment results. The optical absorption is significant in the ultraviolet field while it becomes low beyond 600 nm in the visible light for CdSe in different structures. From λ = 400 nm the transmittance is stable and reaches 80 %. With Boltztrap package, we have investigated also that with increasing temperature, the electrical conductivity increases. During the calculation, the cubic structure has presented an isotropy. While for wurtzite CdSe, the propagation of waves into system is different in xx and zz directions. These results can be exploited in several applications of CdSe in optoelectronic devices.