Structural and electronic properties of Ca-doped γ-graphyne and γ-BNyne 2D surfaces

Abstract

For the first time, the effects of calcium (Ca) doping on the structural, electronic, and energetic properties of γ-boron nitride (γ-BNyne) are investigated and compared with those of the carbon nanostructure γ-graphyne (γ-GY). Density Functional Theory (DFT) and Grimme's correction (D3) were performed, showing that the optimal binding locations for Ca doping on both γ-GY and γ-BNyne nanostructures are similar. The Ca dopant effect in γ-GY (Ca/γ-GY) leads to the disappearance of the band gap, inducing a metallic character to the surface. For Ca doping on γ-BNyne (Ca/γ-BNyne), a subtle reduction in its band gap was found. The binding energies for Ca/γ-GY and Ca/γ-BNyne were calculated and analyzed with respect to the cohesive energy of calcium. Our research significantly enhances the comprehension of metal-doped two-dimensional nanomaterials, potentially impacting various fields such as electronics, catalysis, hydrogen storage and battery technology.