https://www.selleckchem.com/pr....oducts/wortmannin.ht
To account for weak interlayer van der Waals interactions, we employ the semi-empirical dispersion-corrected DFT scheme of Grimme, called the DFT-D2 approximation. In the vertical stacking arrangement of boron-nitride-doped graphene with hexagonal boron nitride, we predict a band-gap opening of 1.12 eV which, to our knowledge, is the largest value attained for this kind of system. The impact of interlayer spacing on the band-gap opening arising from the interlayer coupling effect is also analyzed. The band-gap enhancement supports th