Abstract
We calculated the electronic structure and optical properties of the AlN monolayer based on first principle many-body Green’s function and Bethe–Salpeter equation formalism. We computed that the indirect (direct) band gap of the AlN monolayer honeycomb using quasiparticle correction is 5.36eV (6.07eV), but it has a value of 2.93eV (3.7eV) within the density functional theory. The calculations reveal that the optical absorption is sensitive to excitonic effects such as electron–hole interaction with binding energy of the first exciton of over 2.05eV within the GW+Bethe–Salpeter equation calculation. The enhanced excitonic effects in the AlN monolayer can be used to describe the optical properties in nano-optoelectronic devices.
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