Electronic, optical and transport properties of α-, β- and γ-phases of spinel indium sulphide: An ab initio study

Spinel indium sulphide exists in three phases. The tetragonal beta-phase transforms to the cubic alpha-phase at 420 degrees C which further transforms to the trigonal gamma-phase at 754 degrees C. Due to wide energy bandgap, the phases of indium sulphide have possibilities of applications in photo-electrochemical solar cell devices as a replacement of toxic CdS. The electronic, optical and transport properties of the three phases have therefore been investigated using full potential linear augmented plane wave (FP-LAPW) + local orbitals (lo) scheme, in the framework of density functional theory (DFT) with generalized gradient approximation (GGA) for the purpose of exchange-correlation energy functional. We present the structure, energy bands and density of states (DOS) for alpha-, beta- and gamma-phases. The partial density of states (PDOS) of beta-In2S3 is in good agreement with experiment and earlier ab initio calculations. To obtain the fundamental characteristics of these phases we have analysed their linear optical properties such as the dynamic dielectric function in the energy range of 0-15 eV. From the dynamic dielectric function it is seen that there is no directional anisotropy for alpha-phase since the longitudinal and transverse components are almost identical, however the beta and gamma-phases show birefringence. The optical absorption profiles clearly indicate that beta-phase has possibility of greater multiple direct and indirect interband transitions in the visible regions compared to the other phases. To study the existence of interesting thermoelectric properties, transport properties like electrical and thermal conductivities, Seebeck and Hall coefficients etc. are also calculated. Good agreements are found with the available experimental results. (C) 2012 Elsevier B.V. All rights reserved.