Abstract
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.
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