NH3 gas sensing over 2D Phosphorene sheet: A First-Principles Study

TL;DR

This study uses first-principles calculations to explore black phosphorene's potential as an ammonia gas sensor, revealing promising sensitivity and rapid recovery at room temperature.

Contribution

It provides detailed computational analysis of ammonia interaction with phosphorene, demonstrating its suitability for gas sensing applications.

Findings

Phosphorene shows good sensitivity to ammonia gas.

The sensor has a very short recovery time at room temperature.

Electronic properties change upon ammonia adsorption.

Abstract

First-principles based calculations were executed to investigate the sensing properties of ammonia gas molecules on two-dimensional pristine black phosphorene towards its application as a gas sensor and related applications. We discuss in detail, the interaction of ammonia gas molecules on the phosphorene single sheet through the structural change analysis, electronic band gap, Bader charge transfer, and density-of-states calculations. Our calculations indicate that the phosphorene could be used as a detector of ammonia, where good sensitivity and very short recovery time at room temperature have confirmed the potential use of phosphorene in the detection of ammonia.