CuPN2: Synthesis, Crystal Structure, and Electronic Properties

Abstract CuPN 2 was successfully synthesized from Cu 3 N and P 3 N 5 at 5 GPa and 1000 °C by employing the Walker‐type multianvil technique. Its crystal structure was elucidated from powder X‐ray diffraction data. CuPN 2 is isostructural to LiPN 2 and NaPN 2 [tetragonal I $\bar {4}$ 2 d , no. 122, a = 4.5029(2) Å, c = 7.6157(2) Å, V = 154.42(1) Å 3 , R p = 1.303, wR p = 1.741] with a structure that can be derived from both chalcopyrite and zincblende type. The electronic structure of CuPN 2 was investigated by means of DFT calculations. CuPN 2 is an indirect semiconductor with a bandgap of 1.67 eV.