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Article Abstract
Two-dimensional (2D) β-TeO is a novel semiconductor with potential applications in electronic circuits due to its air-stability and ultra-high carrier mobility. In this study, we explore the possibility of using a 2D β-TeO monolayer for the detection of gaseous pollutants including SO, NO, HS, CO, CO, and NH gas molecules based on first-principles calculations. The adsorption properties including the adsorption energy, adsorption distance and charge transfer indicate that the interaction between 2D β-TeO and the six gases is a physisorption mechanism. Among the six gas adsorption systems, the SO adsorption system has the most negative adsorption energy and the largest charge transfer. In addition, the adsorption of SO obviously changes the electrical conductivity of the β-TeO monolayer because the band gap decreases from 2.727 eV to 1.897 eV after adsorbing SO. Our results suggest that the 2D β-TeO should be an eminently promising SO sensing material.
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