Stability and electronic properties of carbon phosphide compounds with 1:1 stoichiometry

Abstract

The stability and electronic properties of various structures of carbon phosphide as well as other possible group IV-V compounds with 1:1 stoichiometry have been examined using first-principles calculations. Similar to CN, layered structures of CP are found to be energetically stable. Among all the structures considered in this study, the GaSe-like layered structure with fourfold coordination of group-IV atoms and threefold coordination of group-V atoms is energetically favorable for all group IV-V compounds except for the heaviest compound SnSb. The low-energy GaSe-like structure of CP has semiconductor characteristics, while other structures show metallic properties. With gradual change of group-IV element from C to Sn, and group-V element from N to Sb, sp3 hybridization becomes energetically favorable.