A density functional theory perspective on the structural, elastic, thermal, and electronic properties of copper nitride doped with transition metal (Fe, Co, and Ni)

Publications

A density functional theory perspective on the structural, elastic, thermal, and electronic properties of copper nitride doped with transition metal (Fe, Co, and Ni)

Year : 2025

Publisher : Institute of Physics

Source Title : Journal of Physics D: Applied Physics

Document Type :

Abstract

The present study demonstrates the structural, elastic, thermal, and electronic properties of copper nitride (Cu3N) doped with transition metal M (M: Fe, Co, and Ni) using pseudopotential-based density functional calculations as implemented in the Quantum ESPRESSO simulation code. The exchange-correlation is approximated by Perdew-Burke-Ernzerhof functional within the framework of generalized gradient approximation. The doped matrices, represented as Cu3NM, are verified to be stable structures, both thermodynamically and mechanically. Tailoring of elastic properties and their anisotropy due to M doping is successfully demonstrated through a comprehensive analysis of the computed elastic stiffness coefficients, elastic moduli, elastic anisotropy factors, and spatial variation of the elastic moduli, which have not been explored yet. An increase in bulk modulus due to M doping ensures enhanced mechanical stability under isotropic stress. Conversely, while doping of Co and Ni enhances the shear resistance of the host material, Fe doping slightly reduces it. The superior ductile nature of all the studied systems predicts their suitability for applications in flexible electronics. It is evident that doping of M substantially reduces the elastic anisotropy of Cu3N. Using the calculated elastic moduli, the velocity of acoustic waves and its anisotropy for Cu3N and Cu3NM are also predicted. The anisotropy in the acoustic velocity of the studied materials recommends their potential application in acoustic devices with directional selectivity. It is also noticed that, while the average acoustic velocity is reduced due to Fe doping, it increases for Co and Ni doping. Furthermore, analysis of the computed Debye temperature and minimum thermal conductivity forecasts their employability as thermal barrier coatings. Finally, the calculations reveal the ferromagnetic nature of Cu3NFe and Cu3NCo with respective induced magnetic moments of 2.71 and 1.47 μB/cell, recommending their potential applications in spintronics. It is also proved that the M-d-Cu-d coupling stabilizes the ferromagnetic ordering in such magnetic systems. On the other hand, Cu3NNi is observed to be non-magnetic.