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CuPN 2 : Synthesis, Crystal Structure, and Electronic Properties
Author(s) -
Pucher Florian J.,
Hummel Franziska,
Schnick Wolfgang
Publication year - 2015
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201500009
Subject(s) - isostructural , chemistry , tetragonal crystal system , crystal structure , crystallography , chalcopyrite , band gap , structure type , electronic structure , semiconductor , diffraction , computational chemistry , condensed matter physics , optoelectronics , copper , materials science , physics , optics , organic chemistry
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.