SF<sub>6</sub> Decomposition Gas Sensor Based on GeP Monolayer: A First-Principle Study
Dawei Wang, Tiansong Lan, Aijun Yang, Jianbin Pan, Jifeng Chu, Huan Yuan, Yunjia Li, Xiaohua Wang, Mingzhe Rong
Abstract
In this paper, we adopted the first-principles calculations to investigate the sensing properties of the GeP monolayer to four SF <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">6</sub> decomposition gas molecules (H <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> S, SO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> , SO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> F <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> and SOF <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> ). By discussing the calculated adsorption energy, charge transfer, work function variation combined with charge density difference and electron localization function analysis, we find that GeP monolayer exhibits favorable adsorption strength to SO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> molecule with the most intense charge interaction. And SO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> adsorption can remarkably change the density of states (DOS) of GeP monolayer. Furthermore, we also study the adsorption performance of SO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> molecule on GeP monolayer under applied biaxial strain and external electric field. And the results demonstrate that applying negative electric field can significantly enhance the sensitivity of GeP monolayer to SO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> . Therefore, GeP monolayer is a potential candidate for highly sensitive and selective tunable SF <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">6</sub> decomposition gas sensor for on-line diagnostics of power equipment.