Electronic structures of diamane doped with metal atoms

Abstract

High pressure and temperature are normally required for the transformation of the graphene bilayer into diamane, thus, finding a method that is beneficial for diamane formation is promising. In this study, it is found that the graphene bilayer transforms into diamane by adding metal atoms (Ti, Co, Ni and Pt atoms for example) with a reduced energy barrier. Additionally, we investigate the structural and electronic properties of diamane doped with 19 metal atoms (Li, Na, Mg, Al, K, Ca, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, Ag, Pt and Au) using first principles calculations. Our results indicate that more metal atoms can be stably doped into fluorinated diamane compared to hydrogenated diamane. Furthermore, the doped structures exhibit reduced band gaps due to the introduction of dopants, specifically, Ca–C₆₄F₃₁, Mg–C₆₃F₃₁, Ca–C₆₃F₃₁, V–C₆₃F₃₁, Mn–C₆₃F₃₁ and Ni–C₆₃F₃₁ structures show semi-metallic behavior. This research would provide novel insights into diamane synthesis.