  We investigated the structural, elastic, electronic, vibrational, optical,
thermodynamic and a number of thermophysical properties of W2N3 in this study
using DFT based formalisms. The mechanical and dynamical stabilities have been
confirmed. The Pugh and Poisson ratios are located quite close to the brittle
to ductile borderline. The electronic band structure and energy density of
states show metallic behavior. The Fermi surface features are investigated. The
analysis of charge density distribution map clearly shows that W atoms have
comparatively high electron density around than the N atoms. Presence of
covalent bondings are anticipated. High melting temperature and high phonon
thermal conductivity at room temperature of W2N3 imply that the compound has
potential to be used as a heat sink system. The optical characteristics
demonstrate anisotropy for W2N3. The compound can be used in optoelectronic
device applications due to its high absorption coefficient and low reflectivity
in the visible to ultraviolet spectrum. Furthermore, the quasiharmonic Debye
model is used to examine temperature and pressure dependent thermal
characteristics for the first time.
