Abstract
Using first-principles theory, we investigate the Pd-doping effect on the geometric and electronic behaviors of MoSe2 monolayer, and the adsorption behavior of Pd-MoSe2 monolayer upon four toxic gases, namely NO, NO2 SO2 and H2S. Desorption property of Pd-MoSe2 monolayer upon four gases at diverse temperatures is analyzed as well to help explore its potential application. For Pd dopant adsorption onto MoSe2 monolayer, somewhat n-type doping is determined, which accounts for the increased conductivity for intrinsic MoSe2 monolayer. The strong adsorption ability and poor desorption performance of Pd-MoSe2 monolayer upon four gases indicate its large potential as gas scavenger to remove these toxic gases from their surroundings. Moreover, it could be explored as a gas sensor for detection of NO, NO2 and H2S as well, given the obvious change in conductivity after gas adsorption based on band structure analysis. Our calculations would be beneficial to understand the TM doping effect on intrinsic MoSe2 monolayer and to provide a first insight into the potential application as gas sensor or sweeper for Pd-MoSe2 monolayer.
Published Version
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