Exploration of Electronic Structure and Optical Properties Hafnium (IV) Oxide and Its 12% Si, Ge and Sn with Material Data Analysis by Computational Methods

Abstract

This research work conveys the computational analysis of hafnium (IV) oxide and its doped crystal by Si, Ge and Sn replacing on the oxygen atom in HfO2, as hafnium (IV) oxide has been used in power-electronics devices of MOSFETs and electronics as RRAM due to wide band gap which makes a vast problems creating high resistances. Regarding this case, the hafnium (IV) oxide has selected inputs how the band gap has decreased later than doping by the large surface area atoms, such as Si, Ge and Sn. The first principle method in view of density functional theory (DFT) expresses the structural geometry, electronic structure and optical properties utilizing conformist calculations pertaining to HfO2 executing the computational avenue of the CASTAP regulation from material studio 8.0. The band gap was found in 4.340 eV, 2.033 eV, 1.686 eV and 3.210 eV for HfO2, Hf0.88Si0.12O2 Hf0.88Ge0.12O2 and Hf0.88Sn0.12O2 crystals through the Generalized Gradient Approximation (GGA) with Perdew Burke Ernzerhof (PBE), and the DFT and PDOS were simulated for evaluating the nature of 6s2, 5p6, 4f14, 5d2 orbital for a Hf atom, 3s2, 2p6 orbital for Si atom, 4s2,3p6, 3d10 orbital for Ge atom, 4d10, 5s2, 5p2 for Sn atom, 2s and 2p orbital for O atom of Hf0.88Ge0.12O2 and Hf0.88Sn0.12O2 crystals. The optical properties, for instance, absorption, reflection, refractive index, conductivity, dielectric function and loss function, were calculated.