Use of Ti-Doped Hafnia in Photovoltaic Devices: Ab Initio Calculations

摘要

Optical response of Ti-doped (50%) hafnia (HfO_2) has been studied, using first-principles calculations within the framework of density functional theory, to explore the feasibility of doped hafnia in photovoltaics. Density of states (DOS) of hafnia and doped hafnia are also presented to understand the role of Ti doping in reducing the bandgap of the base material from 5.77 to 2.33 eV leading to its applications in photovoltaic devices and UV detectors. Various optical properties like frequency-dependent dielectric constants and absorption coefficients are explained.