Abstract
First-principles calculations based on the density functional theory (DFT), GW and Bethe–Salpeter equations are performed on the bilayer of hexagonal boron nitride (bilayer h-BN) to investigate the electronic structure and optical properties. Due to the quantum confinement effect and the less efficient electronic screening, the value of direct (indirect) band gap increases from a value of 4.45eV (4.37eV) within the density functional theory to a value of 6.74eV (6.67eV) within the GW many-body Green׳s function theory. The calculated optical absorption spectra are dominated by exciton states with a binding energy about of 1.67eV. The enhanced excitonic effects in bilayer h-BN have the potential to be used in optoelectronic and excitonic devices.
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