A DFT study of NO2 and SO2 gas-sensing properties of InX (X = Cl, Br and I) monolayers

Abstract

Gas sensors have attracted much attentions due to their applications for alarming dangerous gases. It is important for a gas sensor to find out suitable sensing materials realizing its performance. Two-dimensional materials with high surface-to-volume ratios are ideal candidates acting as gas-sensing materials. Here, we report NO 2 and SO 2 gas-sensing properties of InX (X = Cl, Br, and I) monolayers based on density functional theory calculations. The perfect monolayers are more sensitive to NO 2 molecule than SO 2 , but have long recovery time for NO 2 , which can be amended by applying external in-plane tensile stress. Therefore, these monolayers with the tensile stress are good materials for detecting NO 2 gas. In addition, the sensitivity of monolayers to detect the SO 2 molecule can be significantly improved by introducing In vacancies into these monolayers.

Surface Chemistry of MoS2 in Remote Oxygen Plasma

“…Two-dimensional (2D) materials are playing an active role in realizing miniaturization of electronic devices because of their naturally layered structure. − Recent years have witnessed that 2D material-based nanoscale electronic devices, for example, tunneling field-effect transistors, − Esaki diodes, , ferroelectric memories, , gas sensors, , and so on have been developed with passion. High quality of multilayers or monolayers (MLs) of 2D materials is a key factor in the fabrication of future nanoscale devices.…”