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

摘要

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.