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We perform the first-principles many-body GW and Bethe-Salpeter equation(BSE) calculations on the two-dimensional hexagonal boron nitride (2D-hBN) toexplore the effects of opposite atoms on the electronic structure and linearone-photon absorption (OPA). Five AA- and AB-stacked bilayer and eightAAB-stacked trilayer structures are considered. The AAB-stacked trilayer hBN(TL-BN) structures are constructed by mixing the AA- and AB-stacked bilayer hBN(BL-BN). We show that the GW approximation gives rise to different types (i.e.,indirect or direct) of fundamental band gaps from the independent particleapproximation for all structures except those dominated by the B-B opposite.The stacking modes dominated by the B-B opposite have a direct fundamental bandgap in both approximations. The OPA spectra are calculated by solving theBethe-Salpeter equation combined with the GW quasi-particle correction. Strongabsorption peaks are found for most structures in the deep-ultraviolet region.The binding energy and Davydov splitting of excitons of TL-BN strongly dependon the opposite atoms and are related to the role of the stacking BL-BNsubstructure. Finally, taking the six-layer and below AB-stacked structures asexamples, we show that the B-B opposite unit is helpful in constructing theturbostratic-phase-like stacking structures with a direct fundamental band gapwhich are more suitable for optoelectronic applications.

Effects of opposite atoms on electronic structure and optical absorption of two-dimensional hexagonal boron nitride