Electronic and optical properties of GaS: A first-principles study

Authors : Bahattin ERDİNC, Harun AKKUS, Kadir GÖKSEN

Pages : 413-422

View : 15 | Download : 11

Publication Date : 2010-04-01

Article Type : Research Paper

Abstract :The electronic band structure and optical properties of hexagonal GaS are investigated using the density functional theory. The calculated band structure shows that the crystal has an indirect band gap with the value of 1.54 eV in the Brillouin zone at the  Γ→M. The structural optimization has been performed using the generalized gradient approximation insert ignore into journalissuearticles values(GGA); and the local density approximation insert ignore into journalissuearticles values(LDA);. The calculated structure optimization of GaS has been compared with the experimental results and has been found to be in good agreement with each other. Furthermore, the linear photon-energy-dependent dielectric functions and some optical constants such as energy-loss functions for volume and surface, extinction, reflectivity and absorption coefficients, refractive index and effective number of valence electrons per unit cell participating in the interband transitions have been calculated.    
Keywords : Density functional theory, local density approximation, gradient and other corrections, Optical properties, Electronic structure, Optical constants