Direct or indirect semiconductor: The role of stacking fault in h-BN

Electronic properties of hexagonal boron nitride (h-BN) with stacking fault have been systematically studied using the first-principles method. The formation energy of a single layer stacking fault in five typical stacking h-BN (AA, AB, AD, AE and AF) ranges from 58 to 55 meV, which indicates that the stacking fault can be easily introduced into the material. Amazingly, we find that as long as AA, AB, AD and AF stacking h-BN with AE-liked stacking fault they are similar to AE stacking with or without stacking fault behaving as quasi-direct or direct semiconductor. We predict that the AE-liked stacking sequence may be the primary reason for the inconsistency between theoretical and experimental reports according to the type of the band gap of h-BN. (C) 2011 Elsevier B.V. All rights reserved.