sp3 bonded 2-dimensional allotrope of carbon: A first-principles prediction

摘要: Abstract 2-dimensional allotropes of carbon have lately attracted significant research interests owing to their unique electronic and structural properties. Such sp sp2 bonded atomic systems, i.e. graphdiyne graphene are well represented in the forefront theoretical experimental chemistry. However, no stable sp3 all-carbon structure has been identified yet. To this end, using state-of-the-art calculations, we considered cyclobutane motifs, investigated whether a allotrope could be achieved by assembling ladderane chains. Energetic dynamic stability studies yielded two such promising structures: one with 4-coordinated atoms relatively more combination 3 atoms; both having puckered geometries partially C-C bonds. However thermal investigations indicated only lower energy configuration at ambient temperature pressure. The higher was found metastable observed suffer phase-transitions towards or other under exposure conditions. Investigation properties these proposed materials revealed them direct-gap semiconductors small bandgaps, tunability applying external strain implied wide scope applications.