Theoretical Exploration of C <sub>4</sub> F <sub>7</sub> N Decompositions on GeSe Monolayers for Gas Sensing Based on DFT Method
Tianyi Sang, Hao Sun, Xiqian Hu, Tao Li, Liang‐Yan Guo, Zhirong Peng, Guanya Wang, Congcong Zhu, Simin Zou, Xiǎo Zhang, Sijie Wang, Wen Li, Weigen Chen
Abstract
On account of its superior insulating performance and low global warming potential (GWP), C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub> F <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">7</sub> N has been the focus of replacing SF <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">6</sub> . Based on density functional theory, the adsorption mechanism and electrical characteristics of GeSe monolayer towards C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub> F <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">7</sub> N decomposition species (COF <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> , CF <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub> , CF <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> CN and C <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">5</sub> CN) are explored to investigate the feasibility of GeSe gas sensors. Compared with other decomposition products, GeSe monolayers are more capable of capturing for C <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">5</sub> CN, as evidenced by the smallest band gap (0.781 eV) and the highest adsorption energy (−0.427 eV). The adsorption behaviors lead to a larger GeSe band gap and thus a decrease in the conductivity of the adsorption system. The adsorption types of GeSe for four gases are all physical adsorption and can have good desorption properties at room temperature (298 K) with the adsorption capabilities: C <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">5</sub> CN>CF <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> CN>COF <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> >CF <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub> . Theoretically, GeSe monolayers can be used to create a novel gas sensor for and industrial application, which can be utilized to monitor and diagnose high-voltage insulated equipment in real time.