Density Functional Theory (DFT) Analysis on the Structural, Electronic, and Optical Properties of Monoclinic HfO2

Abstract

Structural and optoelectronic properties of monoclinic hafnium dioxide (m-HfO2) are explored and studied using density functional theory (DFT). For the computation, OLCAO-MGGA-TB09+c exchange-correlation has been used. The electronic properties such as band diagram and both densities of state (DOS) are analyzed in depth. The bandgap value obtained using MGGA-TB09+c exchange-correlation is 5.73 eV. In addition, we analyzed the different optical properties such as dielectric function, refractive index, extinction coefficient, reflectivity, optical conductivity, energy loss function, and absorption coefficient of the m-HfO2 compound and observed that the results so obtained greatly matches with previously reported computational and experimental data. It is found that the MGGA-TB09 technique gives good results on all properties compared to existing computational work.