This study introduces a novel two-dimensional inorganic graphenylenelike monolayer, scandium nitride (IGP-ScN), and examines its stability and functional properties using density functional theory (DFT) simulations. Phonon dispersion analysis and ab initio molecular dynamics in the NVT ensemble (300–900 K) confirm both dynamical and thermal robustness. At the PBE level, electronic structure calculations indicate an indirect band gap at $M\to \mathrm{\Gamma }$. The Bethe-Salpeter equation solution reveals an indirect excitonic ground state and an optical gap at 1.96 eV, indicating a large exciton binding energy (646 meV) and a pronounced excitonic red shift. The monolayer satisfies the Born-Huang stability criteria and demonstrates an essentially isotropic in-plane elastic response, with a Young's modulus of approximately 52 N/m, a shear modulus of approximately 17 N/m, and a Poisson's ratio of approximately 0.51. The lattice thermal conductivity is low, ranging from 0.09 W/(m K) at 300 K to 0.03 W/(m K) at 900 K. Although the undoped structure has low figure-of-merit (zT) values, doping at elevated temperatures can improve performance, with electron doping more effective than hole doping. Power conversion efficiency (PCE) results show Shockley-Queisser limit efficiencies of $10.58\%$ at the independent particle approximation level and $23.19\%$ at the Bethe-Salpeter level, with the latter enhanced by the excitonic redshift, which reduces the optical band gap from 2.42 to 1.96 eV. These findings may encourage further investigation of new III–V semiconductors and novel inorganic lattices by both experimental and theoretical researchers.

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• Density of states
• Electronic materials
• Excitons