Unintentional doping effects in black phosphorus by native vacancies in h-BN supporting layer

摘要

Ab initio calculations are used to study the indirect doping effect in black phosphorus (BP) from defects in h-BN support layer. We find defects in substrate can strongly introduce doping to the BP layer by weak van der Waals effect. With considering various native vacancies in h-BN, we find that indirect n-type doping of BP only manifests under case of isolated nitrogen vacancy. P-type doping is presented in most cases including different divacancies, which is in consistent with published experimental reports. Besides, we find presence of BP upon h-BN can also alter the intrinsic magnetic properties of defective h-BN layer. (C) 2017 Elsevier B.V. All rights reserved.