Abstract The present study demonstrates structural, elastic, thermal and electronic properties of transition metal M (M: Fe, Co and Ni) doped copper nitride (Cu3N) using pseudopotential based density functional calculations as implemented in Quantum ESPRESSO simulation code. The exchange-correlation is approximated by PBE-GGA functional. 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 has been successfully demonstrated through comprehensive analysis of the computed elastic stiffness coefficients, elastic moduli, elastic anisotropy factors and spatial variation of the elastic moduli, which were not 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. Superior ductile nature of all the studied systems predicts their suitability for application in flexible electronics. It is evident that doping of M substantially reduces the elastic anisotropy of Cu3N. Using the calculated elastic moduli, 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 average acoustic velocity is reduced due to Fe doping, it increases for Co and Ni doping. Furthermore, analysis of computed Debye temperature and minimum thermal conductivity forecasts their employability as thermal barrier coatings. Finally, the calculations reveal ferromagnetic nature of Cu3NFe and Cu3NCo with respective induced magnetic moments of 2.71 and 1.47 μB/cell, recommending their potential application 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.
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