Superior Gas Sensing Properties of $\beta$-In$_2$Se$_3$: A First-Principles Investigation

TL;DR

This study uses first-principles calculations to explore the gas sensing capabilities of $eta$-In$_2$Se$_3$, revealing its high selectivity and efficiency for detecting specific gases like CO, NO, and NO$_2$.

Contribution

First-principles analysis of $eta$-In$_2$Se$_3$'s gas adsorption properties, demonstrating its potential as a superior, selective gas sensing material.

Findings

$eta$-In$_2$Se$_3$ shows selective gas detection abilities.

NO acts as a charge donor, CO and NO$_2$ as charge acceptors.

Enhanced adsorption and faster desorption improve sensing performance.

Abstract

Using first-principles calculations, we report structural and electronic properties of CO, NO$_2$, and NO molecular adsorption on $\beta$-In$_2$Se$_3$ in comparison to a previous study on alpha-phase. Analysis and comparison of adsorption energies and extent of charge transfer indicates $\beta$-In$_2$Se$_3$ to be selective in detecting gas molecules. We found NO molecules acting as charge donor whereas CO and NO2 molecules as charge acceptors, respectively, experiencing physisorption in all cases. Owing to enhanced adsorption, faster desorption and improved selectivity of the gas molecules discussed in detail, we conclude $\beta$-In$_2$Se$_3$ to be a superior gas sensing material ideal for chemoresistive-type gas sensing applications.