First principle study of Rh/Ru doped pentagonal PdSe2 for detection of SO2 and SO3 gas

Abstract

In this paper, the adsorption and sensing properties of SO2 and SO3 gas on Ru/Rh doped 2D pentagonal PdSe2 are studied using Density Functional Theory (DFT) approach. To investigate the adsorption behavior of SO2 and SO3 gas molecules on Rh/Ru doped PdSe2 monolayer, the adsorption energy, charge transfer, bandgap, and the Density of States (DOS) are studied using QuantumATK. The SO2 and SO3 molecules are discovered to interact with the Rh/Ru doped PdSe2 monolayer surface via strong adsorption energy. The indirect bandgap of pristine PdSe2 is 1.12 eV, which, after adsorption of SO2 and SO3 gas molecules, the bandgap is reduced which suggests the enhanced conductivity of the system. For SO3, the bandgap decreases to 0.88 eV and 0.92 eV for PdSe2-Rh-SO3 and PdSe2-Ru-SO3 respectively. New sharp and distinct peaks appear near the Fermi level, and the Fermi level is more populated as compared to the pristine PdSe2 monolayer. As a result, the PdSe2 monolayer has the potential to be a gas sensing material capable of detecting gas molecules such as SO2 and SO3.