DFT study of potassium decorated γ-graphyne: Electronic structure and optical properties

In this work, first-principle calculations of graphyne and K-decorated graphyne were carried out and their optical and structural properties were investigated. This structure of the graphyne family is a direct band gap semiconductor with a band gap of 0.43 eV in absence of potassium, but K-decorated γ-graphyne compounds are metallic, and can then be employed as carbon-based conductors. Through the analysis of the structural properties of pristine and K-decorated γ-graphyne, we find that the most favorable adsorption site of K atom is the hollow site of a 12-C hexagon with adsorption energy equal to -5.86 eV that has chemisorption essence.

کلیدواژه ها:

Graphyne ، Carbon nano sheet ، Decoration ، Adsorption energy ، Potassium