CuPN₂: Synthesis, Crystal Structure, and Electronic Properties

Abstract

CuPN2 was successfully synthesized from Cu3N and P3N5 at 5 GPa and 1000 °C by employing the Walker‐type multianvil technique. Its crystal structure was elucidated from powder X‐ray diffraction data. CuPN2 is isostructural to LiPN2 and NaPN2 [tetragonal I$\bar {4}$2d, no. 122, a = 4.5029(2) Å, c = 7.6157(2) Å, V = 154.42(1) Å3, Rp = 1.303, wRp = 1.741] with a structure that can be derived from both chalcopyrite and zincblende type. The electronic structure of CuPN2 was investigated by means of DFT calculations. CuPN2 is an indirect semiconductor with a bandgap of 1.67 eV.

Poly(difluorophosphazene) as the First Deep‐Ultraviolet Nonlinear Optical Polymer: A First‐Principles Prediction

“…Therefore,t he birefringence PNCl 2 is only about 0.01 ! [13][14][15][16][17][18][19] Preliminary experiments have confirmed the stability of these compounds including Mg 2 PN 3 ,L i 2 PNO 2 and PNF 2 . [20] An ew PN(OH) 2 structure could be designed using the replacement of (OH) À with F À as in some actual cases.…”

“…It should be emphasized that all structures except PN-(OH) 2 in this work have been reported experimentally and registered into the ICSD. [13][14][15][16][17][18][19] Preliminary experiments have confirmed the stability of these compounds including Mg 2 PN 3 ,L i 2 PNO 2 and PNF 2 . [14,15,18,21] To further confirm the thermal stabilities of our studied polymer systems,w e performed first-principles molecular dynamics (MD) simulations,a ss hown in Figure S3 of the Supporting Information.…”

“…Te trahedral (PN 4 ) 7À is at ypical phosphonitrilic anionic group,w hich can form 3D frameworks by sharing corner nitrogen atoms.L iPN 2 is such as tructure with Li + located in the P-N frameworks (Supporting Information, Figure S1). [13] Despite the large SHG effects (approximately 6 KDP), it exhibits too small birefringence (less than 0.03) to achieve the PM output (Table 1) because the (PN 4 ) 7À tetrahedra possess small structural anisotropy.Even if the (PN 4 ) 7À tetrahedra are arranged along the chain direction as in case of Mg 2 PN 3 (Figure 2b), [14] the birefringence is not increased (less than 0.03) since the local tetrahedral anisotropy is still small. Moreover,i ts band gap is not large enough to make aD UV light transparent.…”

Nitridophosphates: A Success Story of Nitride Synthesis

“…BeP 2 N 4 ,C uPN 2 ,a nd Zn 2 PN 3 have been prepared by such stoichiometric reactions at pressures between 5a nd 8GPa and temperatures between 1000 and 1500 8 8C. [26,58,59]…”

Nitridophosphate – eine Erfolgsgeschichte der Nitridsynthese

“…[26,58,59] Durch stçchiometrische Reaktionen konnten so BeP 2 N 4 ,C uPN 2 und Zn 2 PN 3 bei Drücken zwischen 5u nd 8GPa und Te mperaturen zwischen 1000 und 1500 8 8Cerhalten werden.…”