An Analysis of Electronic Properties of LaFeO₃ using Density Functional Theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof Method for Ethanol Gas Sensors

Abstract

LaFeO₃ is one of the multiferroic perovskite that is widely used for gas sensor applications. In this study, an analysis of the electronic properties of the band gap energy data was conducted using density functional theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof (GGA-PBE) method on LaFeO₃ for ethanol gas sensor. Changes in the value of the band gap energy resulting from the adsorption-oxidation-desorption mechanism, were discussed in this paper. The results showed that the band gap energy for LaFeO₃ before, during and after being exposed to ethanol gas molecules were ±1.4 eV, ±0.4 eV, and ±0.9 eV, respectively. Changes in the value of the band gap energy indicate that there has been an adsorption-oxidation-desorption mechanism in the system, which is the basic mechanism for a gas sensor to work. Therefore, this mechanism is used as an indication for gas sensors. Hence, LaFeO₃ can be a candidate for gas sensor applications, especially ethanol gas.

Keywords:
LaFeO₃; Density Functional Theory; Sensor; Ethanol; GGA-PBE