Gas Sensing Properties of a Novel Indium Oxide Monolayer: A First-Principles Study.

ABSTRACT: We present a comprehensive first-principles investigation into the gas sensing capabilities of a novel two-dimensional (2D) Indium Oxide (In₂O₃) monolayer, using density functional theory (DFT) calculations. Targeting both resistive-type and work-function-based detection mechanisms, we evaluate the monolayer's interactions with ten hazardous species, namely NH₃, NO, NO₂, SO₂, CS₂, H₂S, HCN, CCl₂O, CH₂O, and CO. To assess the sensor's deployability in ambient environments, we also analyze its interaction with common atmospheric or background gas molecules, such as, O₂, CO₂, and H₂O. We note that NO and H₂S molecules, with adsorption energy (E

SUBMITTER: Haque AA 

PROVIDER: S-EPMC12750183 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature