Abstract
First principle calculation is performed to investigate structural and electronic properties of strained silicene (silicon analogue of graphene) when absorbing the hydrogen sulfide molecule gas. Two configuration of silicene-H2S system, center and hollow configuration, is checked under 0% (pure), 5%, and 10% uniaxial engineering strain. We report that the silicene-H2S system in center configuration has larger binding energy compare to the silicene-H2S system in hollow configuration. The results show that H2S is physisorbed on silicene. In this work, we also find the change of band gap energy (~60 meV) is appearing when H2S interacted with silicene in center configuration, whereas the band gap energy of silicene has no change when interacted with H2S in hollow configuration.
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