Publication date: 15th December 2025
In 2020, Demirci et al. [1] predicted a two-dimensional monolayer polymorph of boron nitride with an orthorhombic structure (o-B2N2) using first-principles calculations. Subsequently, Li et al. [2] showed that the band gap of monolayer o-B2N2, calculated at the GW level, is 2.446 eV. Recently, several groups have proposed applications for monolayer o-B2N2 in renewable energy. For instance, the potential of o-B2N2 for applications in batteries has been explored [3]. Nevertheless, the properties of few-layer and bulk-layered o-B2N2 remain largely unexplored.
Here we investigate the structural and optoelectronic properties of few-layer and bulk-layered o-B2N2 using first-principles calculations. We use density functional theory (DFT) calculations, including van der Waals corrections, to show that the energetically favorable stacking order is AB, with B atoms sitting above N atoms and vice versa. We also studied the electronic properties of these systems using many-body GW calculations and solved the Bethe-Salpeter equations to include excitonic effects. The band gaps calculated at the GW level decrease as the number of layers increases, reaching 1.28 eV for bulk o-B2N2. Exciton binding energies also decrease as a function of the number of layers. The band gap we predict for bulk o-B2N2, along with the fact that the calculated optical absorption closely matches solar irradiance, makes this material a promising candidate for photovoltaic applications. We propose a heterostructure, where o-B2N2 is the active layer, that can perform quite efficiently as a solar cell.
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