Abstract
Electronic, optical, elastic, properties of Copper nitride (Cu3N) in cubic anti- ReO3 phase have been studied using the full-potential augmented plane waves (FP-LAPW) within density functional theory (DFT) framework. Generalized gradient approximation (GGA), local density approximation (LDA), Perdew - Burke - Ernzerhof generalized parameterization of gradient approximation (GGA-PBE), and new modified Becke and Johnson GGA (MBJ-GGA) have been used for exchange-correlation potentials. The structural properties such as equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained and optimized. The Hubbard potential has been enhanced to improve bandgap energy. Optical properties, such as the dielectric function, refractive index, extinction index, and optical band gap, were calculated for radiation up to 14 eV. The chemical bonding in Cu3N was discussed by three method electronegativity concept, B/G ratio, and charge density distribution. Moreover, Elastic constants, Young's modulus, shear modulus, Poisson's ratio, sound velocities for longitudinal and shear waves, Debye average velocity and Debye temperature have been calculated. The estimated structural, elastic and other parameters are in good agreement with experimental data. The calculation exhibits that Cu3N is a direct semiconductor (0.7-1.12 eV) with ductile and ionic identity.
Highlights
Many interests were concentrated on copper nitride for several reasons; copper nitride can be used as an optical engraving medium for optoelectronic devices[1], a barrier material in spin tunnel junction[2], a high density optical storage media[3,4], micrometric conductive dots and lines[5] and good candidate for hybrid inorganic solar cells[6].Copper nitride has several phases among which cubic anti-ReO3 structure is more stable
We have studied structural, elastic, optical, and electronic properties of yttrium oxide compound in cubic phase using the full-potential augmented plane waves (FPLAPW) within density functional theory (DFT) framework
In this method the space is divided into an interstitial region (IR) and non-overlapping (MT) spheres centered at the atomic sites. the basis set consists of plane waves, in the IR region
Summary
Many interests were concentrated on copper nitride for several reasons; copper nitride can be used as an optical engraving medium for optoelectronic devices[1], a barrier material in spin tunnel junction[2], a high density optical storage media[3,4], micrometric conductive dots and lines[5] and good candidate for hybrid inorganic solar cells[6]. Copper nitride has several phases among which cubic anti-ReO3 structure is more stable. In this phase Copper nitride has simple cubic structure and is crystallized in space group pm-3 m (221) with atomic positions Cu (0, 0, 0) and N (1/2, 1/2, 1/2). There are always noticeable divergences between values of theoretically calculated band gap energy and experimental ones. According to the theoretical works, Cu3N is semiconductor with narrow band gap in 0.23 to 0.9 eV regions[7,8] whereas, experimental results change between 0.8 to 1.9 eV6,9-11. We have studied structural, elastic, optical, and electronic properties of yttrium oxide compound in cubic phase using the full-potential augmented plane waves (FPLAPW) within density functional theory (DFT) framework. We have used new approximation for exchange and correlation terms (MBJ-GGA) for band calculation
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
