Adsorption of hydrogen and oxygen on graphdiyne and its BN analog sheets: A density functional theory study AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2018.12.033

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Highlights • Strong interaction and charge transform are observed between adsorbed atoms and the nano-sheets. • The adsorbed atoms could effectively modulate the band gap of both GDY and BNdiyne sheets. • Atomic oxygen induced spin polarization is observed in GDY sheet. • Both hydrogenated and oxygenated GDY sheets perform better conductivity than the pristine’s. In this paper, the structural and electronic properties of atomic oxygen and hydrogen adsorption on graphdiyne (GDY) and its BN analog (BNdiyne) has been studied by the first-principles calculations. The calculated results show that the most stable adsorption positions of atomic hydrogen (oxygen) for GDY and BNdiyne monolayer are the top site (T2) and the hollow site (H2), respectively. The strong interaction (chemisorption) between atomic hydrogen and the monolayers leads to a decrease of 0.1 eV in the band gap of GDY, while an increase of 0.15 eV in BNdiyne. The shallow impurity energy level introduced by oxygen enhances the conductivity of GDY which could be indicated from the non-zero transmission coefficient at zero bias as well. In addition, a tiny magnetic has occurred in the oxygenated GDY while it has not occurred in the hydrogenated GDY which is different from the graphyne. Graphical abstract Download : Download high-res image (172KB) Download : Download full-size image