Journal Article

First Principle Study of Structural, Electronic, Optical, and Thermodynamic Properties of Scandium‐Doped Zirconia ( Z r 1− x S c x O 2 , x = 0.125)

Gerbi, Zeleke Deressa, Eressa, Lemessa Asefa

2024

Overview

The effect of scandium doping on the structural, electronic, optical, and thermodynamic properties of scandium‐doped zirconia (Zr 0.875 Sc 0.125 O 1.9375 ) was investigated by first‐principles calculations. The results of electronic property calculation show that the incorporation of scandium (Sc 3+ ) in ZrO 2 has reduced its bandgap due to the formation of scandium 3d states in the conduction band. The analysis of optical properties shows that scandium doping in ZrO 2 improves the real ( ε 1 ) and imaginary dielectric functions ( ε 2 ), extinction coefficient ( k ), refractive index ( n ), reflectivity ( R ), and absorption coefficient ( α ) properties thereby enhancing its photocatalytic and optical activities. The heat capacities of ZrO 2 and Sc‐ZrO 2 calculated at temperature of 800 K are 74.27 and 77.98 J/K/Nmol, respectively. The result of thermodynamic properties calculations show that doping scandium in zirconia enhances its entropy and specific heat capacity thereby allowing it to be thermodynamically stable for a wide range of electronic applications.