First-principles calculations of electronic and optical properties in the bulk and on the (001) surface of CsPbCl3

Abstract We perform density functional theory using first-principles calculations in order to investigate the band structure, density of states, the real and imaginary part of dielectric function, refractive index and optical absorption of CsPbCl 3 in the bulk and (001) surface structure. Energy bands exhibits wide and direct bandgap. When CsPbCl 3 is extended to (001) surface a decrease of band gap is observed with increasing thickness. The optical constants observed exhibits optimal properties in the ultraviolet and visible range indicating its usefulness in photonic, optoelectronic, photovoltaic and optomagnetic devices.