Electronic and optical response of HfO2: DFT calculations with Ti and Zr incorporation

Abstract

Optical properties of semiconductor materials have been intensively studied for potential applications in perovskite solar cells. HfO2 is recently substituting the conventional semiconductor materials due to excellent photovoltaic characteristics. The electronic and optical properties of Ti- and Zr-incorporated HfO2 were investigated in this work using density functional theory. Ab-initio calculations were performed using Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA). Electronic properties were studied by analyzing the band structure and density of states. Refractive index, attenuation coefficient, dielectric function, loss factor, energy loss spectra and absorption coefficient were calculated for the detailed study of optical response. A significant increase in absorption of HfO2 in the visible region with the incorporation of Ti revealed its important practicability in photovoltaic devices.