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The biphenylene network (BPN) is a notable achievement in recent fabricationendeavors for conceiving new 2D materials. The stability of its boron nitridecounterpart, BN-BPN, has been confirmed through numerical investigations. Inthis study, we conducted a density functional theory (DFT) analysis to examinethe mechanical, electronic, thermodynamic, and optical properties of two othergroup-III counterparts of BPN: gallium nitride (BPN-GaN) and aluminum nitride(BPN-AlN). Our findings reveal that the band gap values for BPN-GaN and BPN-AlNare 2.3 eV and 3.2 eV, respectively, at the HSE06 level. At the GGA/PBE level,we found band gap values of 1.8 eV and 2.3 eV for BPN-GaN and BPN-AlN,respectively. Phonon calculations and ab initio molecular dynamics (AIMD)simulations suggest that BPN-AlN has good structural and dynamic stabilities.On the other hand, BPN-GaN displayed negative phonon frequencies, suggestingpotential instability. Nevertheless, results from AIMD simulations point to itsstructural integrity with no bond reconstructions at 1000 K. These materialsexhibit noteworthy UV activity, presenting promising prospects as UVcollectors. The thermodynamic properties reveal that the heat capacity of bothBPN-AlN and BPN-GaN increases with temperature, eventually reaching theDulong-Petit limit at around 800 K. We also performed calculations to determinethe elastic stiffness constants, Young's modulus, and Poisson ratio for bothBPN-GaN and BPN-AlN, providing valuable insights into their mechanicalproperties.

A DFT Study on the Mechanical, Electronic, Thermodynamic, and Optical Properties of GaN and AlN Counterparts of Biphenylene Network