First-Principle Insight into the Ru-Doped PtSe2 Monolayer for Detection of H2 and C2H2 in Transformer Oil

Using first-principles theory, this paper investigates the sensing behavior of the Ru-doped PtSe 2 (Ru-PtSe 2 ) monolayer for two dominant gases, namely, H 2 and C 2 H 2 , in the transformer oil to explore its potential as a gas sensor to evaluate the operation status of the electrical transformers. Ru-doping prefers to go through the S 1 site with the largest E b of -3.71 eV. Chemisorption is identified in the H 2 and C 2 H 2 systems with E ad obtained as -0.83 and - 2.09 eV, respectively, indicating the stronger performance of the Ru-PtSe 2 monolayer upon C 2 H 2 adsorption. Meanwhile, the obvious improvement of bandgap in the C 2 H 2 system suggests the potential of Ru-PtSe 2 monolayer as a resistance-type gas sensor for C 2 H 2 detection. Moreover, the applied biaxial strains ranging at 1-5% give rise to various Q T and E g in two systems, indicating the tunable sensing response of the Ru-PtSe 2 monolayer for gas detection with modulated strains. Our calculation proposes a novel 2D sensing material for H 2 and C 2 H 2 detection, which would be beneficial to stimulate more edge-cutting research in the gas sensing field as well.