Effect of 4 d transition-metal doping on the sensitivity of PdSSe toward NO

Abstract This study explored the adsorption stability, electronic and magnetic properties of NO adsorbed on perfect, vacancy-defected, and transition-metal (TM: Zr, Mo, and Ru) doped PdSSe through first-principles calculation methods. The results indicated that the introduction of vacancies (S- and Se-vacancy) and transition-metal doping improved the adsorption stability of NO molecule. In addition, the introduction of dopants significantly increased adsorption energy and charge transfer, and decreased the adsorption distance of NO, which suggested that the adsorption of NO on doped PdSSe was chemical adsorption. The largest change of conductivity of Zr-V S PdSSe after adsorption of NO can be used as electronic signal for detecting NO gas. Furthermore, work function of Ru-doped PdSSe exhibited obvious changes for interacting with NO molecules. These findings provide some new theoretical references for the design of new NO molecular sensors.