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

[Display omitted] •A new doping mechanism in black phosphorus was studied.•Magnetic proprieties of h-BN can be indirectly altered by black phosphorus.•The popular structure of black phosphorus/h-BN was theoretically characterized. Ab initio calculations are used to study the indirect doping effect i...

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Bibliographic Details
Published in:Applied surface science 2017-04, Vol.402, p.175-181
Main Authors: Zhu, Jiaduo, Zhang, Jincheng, Xu, Shengrui, Hao, Yue
Format: Article
Language:English
Subjects:
Black phosphorus
Density functional theory
Vacancy defect
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Summary:[Display omitted] •A new doping mechanism in black phosphorus was studied.•Magnetic proprieties of h-BN can be indirectly altered by black phosphorus.•The popular structure of black phosphorus/h-BN was theoretically characterized. 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.
ISSN:0169-4332
1873-5584
DOI:10.1016/j.apsusc.2017.01.063