In this study, for the concentrations of x=0.0, 0.25, 0.5, 0.75 and 1.0, the calculations of the physical
properties of GaP$_{1–x}$N$_x$ mixed alloys are presented. To perform these calculations, we employ WIEN2k computational
code based on the approach of full-potential linearized augmented plane wave plus local orbital FP(L(APW+lo)), which
is framed within density functional theory. At first, at the level of the WC-GGA scheme, the phase stability of the
GaP$_{1–x}$N$_x$ alloys in their sodium chloride (B1), zinc-blende (B3) and wurtzite (B4) structures were analysed. The analysis
of our results shows that GaP, GaP$_{0.75}$N$_{0.25}$, GaP$_{0.5}$N$_{0.5}$ and GaP$_{0.25}$N$_{0.75}$ are stable in B3 crystal structure, whereas GaN is
found to be stabilized in wurtzite structure. Moreover, for each concentration, the pressure-induced phase transition of B3
and B4 structures to B1 structure is also explored. On the other hand, the calculations of the band structures show
changeover of indirect band gap energy for GaP with energy gap 2.23 eV to direct band nature for GaN with band gap
energy 3.183 eV. Likewise, the optical properties are explored for the energy range of 0.0–40 eV. The investigations of
the thermodynamic properties, for example, entropy, Debye temperature, specific heat are carried out at the level of the
‘quasi-harmonic Debye model’. Moreover, the effect on the thermodynamic properties by temperature and pressure is also
predicted. The results obtained for band gap energy as well as the optical absorption coefficients endorse that the
investigated compositions of the alloys are very right for infrared to visible region optoelectronic applications.