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Issue 41, 2018
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Structure and properties of intrinsic and extrinsic defects in black phosphorus

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Abstract

The electronic and geometric structures of a range of intrinsic and extrinsic defects in black phosphorus (BP) are calculated using Density Functional Theory (DFT) and a hybrid density functional. The results demonstrate that energy barriers to form intrinsic defects, such as Frenkel pairs and Stone–Wales type defects, exceed 3.0 eV and their equilibrium concentrations are likely to be low. Therefore, growth conditions and sample preparation play a crucial role in defect chemistry of black phosphorus. Mono-vacancies (MV) are shown to introduce a shallow acceptor state in the bandgap of BP, but exhibit fast hopping rates at room temperature. Coalescence of MVs into di-vacancies (DV) is energetically favourable and eliminates the band gap states. Thus MVs are not likely to be the main contributor to p-doping in BP. Extrinsic defects are a plausible alternative, with SnP found to be the most promising candidate. Other defects considered include I, O, Fe, Cu, Zn and Ni in surface adsorbed, intercalated and substitutional geometries, respectively. Furthermore, BP was found to be magnetic for isolated MVs and Fe doping, motivating further research in the area of magnetic functionalisation.

Graphical abstract: Structure and properties of intrinsic and extrinsic defects in black phosphorus

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Publication details

The article was received on 16 Aug 2018, accepted on 06 Oct 2018 and first published on 09 Oct 2018


Article type: Paper
DOI: 10.1039/C8NR06640J
Citation: Nanoscale, 2018,10, 19536-19546
  • Open access: Creative Commons BY license
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    Structure and properties of intrinsic and extrinsic defects in black phosphorus

    J. Gaberle and A. L. Shluger, Nanoscale, 2018, 10, 19536
    DOI: 10.1039/C8NR06640J

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