H₂S and SO₂ adsorption on Cu doped MoSe₂: DFT investigation

Hydrogen sulfide and sulfur dioxide are highly hazardous gases, thus, the development of highly sensitive and selective materials for their adsorption is desirable. The effect of Cu doping of MoSe₂ on its adsorption for both H₂S and SO₂ gases is investigated in this work using first principles density functional theory (DFT) computations. The band gap, adsorption distance, adsorption energy, density of states, and charge transfer are examined in details. The results illustrate significant changes of the electronic properties as well as adsorption for H₂S and SO₂ gases of MoSe₂ due to doping with Cu. The results reveal significant changes in the density of states and band gap upon doping with Cu that enhance the adsorption of both H₂S and SO₂ gases on MoSe₂ system. Nevertheless, the Cu-modified MoSe₂ system exhibits higher adsorption energy towards H₂S thus higher sensitivity as compared with SO₂. The results demonstrate that the Cu-modified MoSe₂ system can be applied successfully for H₂S gas sensor applications.

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Published in: Physics Letters A
License: http://creativecommons.org/licenses/by/4.0/
See article on publisher's website: https://dx.doi.org/10.1016/j.physleta.2021.127798