Theoretical study of copper nitrides CunN (n=1, 3 and 4): insight first-principles calculations. (4th March 2022) - Azouaoui, A.
ABSTRACT: To study the structural, electronic, elastic, thermodynamical and thermoelectric (TE) properties of copper nitride ( C u n N with n =1, 3, 4), we have used density functional theory (DFT) based on the generalized gradient approximation and semi-classical Boltzmann transport theory. The band structure and electronic density of states (DOS) confirm that C u 3 N has a semiconductor behavior with an indirect bandgap of 0.32 eV, however, CuN and C u 4 N have metallic behavior. The study of elastic constants and their derived parameters of C u n N in cubic structure revealed that the compounds are ductile, mechanically and dynamically stable and have an ionic bond. This study shows that the hardness and thermal stability of C u n N increase with n increase from 1 to 4. The TE properties are calculated and found to decrease with n. The calculated values of ZT are 0.975, 0.84 and 0.023 at 300 K, which makes CuN and C u 3 N are good candidates for thermoelectric applications.