In this study, ZnO-g-C₃N₄ monolayer was selected as a gas-sensing material for detecting three characteristic SF₆ decomposition products (SO₂, SOF₂ and SO₂F₂), based on first-principles theory. The result shows that the electrical conductivity of g-C₃N₄ system has been remarkably improved after ZnO doping with bind energy of −3.54 eV and Q_t of 0.205 e. Each gas molecule can be stably captured on the ZnO-g-C₃N₄ monolayer by chemisorption, and the electrons are enormously redistributed during the process. The adsorption energy of SO₂, SOF₂ and SO₂F₂ after doping are −1.14 eV, −1.61 eV and −1.95 eV, respectively. And compared with the original system, the band gap is reduced by 18.7 %, 89.8 % and 71.9 %, respectively. The recovery time at different temperatures shows that a rapid desorption for SO₂ can be achieved by increasing the temperature appropriately, while it is hard to desorb for SOF₂ and SO₂F₂. In conclusion, this study provides a reliable theoretical basis for ZnO-g-C₃N₄ monolayer as gas sensing material for the detection of SF₆ characteristic decomposition products.

在本研究中，基于第一性原理理论，选择ZnO-gC ₃ N ₄单层作为气敏材料，用于检测三种特征 SF ₆分解产物（SO ₂、SOF ₂和 SO ₂ F ₂ ）。结果表明， ZnO掺杂后gC ₃ N ₄体系的电导率得到显着提高，结合能为-3.54 eV，Q _t为0.205 e。每个气体分子都可以稳定地捕获在 ZnO-gC ₃ N _{4 上}通过化学吸附形成单层，并且电子在此过程中大量重新分布。掺杂后SO ₂、SOF ₂和SO ₂ F ₂的吸附能分别为-1.14 eV、-1.61 eV和-1.95 eV。并且与原系统相比，带隙分别减小了18.7%、89.8%和71.9%。不同温度下的恢复时间表明，适当升高温度可以实现对SO ₂的快速解吸，而对SOF ₂和SO ₂ F ₂则难以解吸。总之，本研究为ZnO-gC ₃ N ₄提供了可靠的理论依据。单层作为气敏材料，用于检测 SF ₆特征分解产物。