5 / 2018-04-30 06:43:54

Optoelectronic properties of PbS: Ab initio investigations

Lead chalcogenide, DFT, Electronic properties, renewable energy , Optical properties.

The IV-VI semi-conductors compounds have been extensively studied in recent years because of their wide applications in optoelectronic devices, and in the renewable energy field. Lead chalcogenide PbS has undergone several experimental and theoretical work. As a result, a Full-Potential Linearized Augmented Plane Wave calculation within the density functional theory is performed to investigate the electronic and optical properties of cubic PbS. The exchange-correlation potential is treated by two approximations, the local density approximation (LDA) and the generalized gradient approximation (GGA) to calculate the structural properties. The electronic and optical properties of PbS compound are well predicted by the exchange-correlation potential GGA. The computed structural parameters are found to be in good agreement with experimental and theoretical data. The real and imaginary parts of the dielectric function, refractive index, reflectivity and absorption coefficient are discussed on the basis of the energy band structure and the calculated density of states, the results obtained are predictive and serve as good references for future experimental work.