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Vacancy and Doping States in Monolayer and bulk Black Phosphorus / Yuzheng Guo; John Robertson

Scientific Reports, Volume: 5, Start page: 14165

Swansea University Author: Guo, Yuzheng

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DOI (Published version): 10.1038/srep14165

Abstract

The atomic geometries and transition levels of point defects and substitutional dopants in few-layer and bulk black phosphorus are calculated. The vacancy is found to reconstruct in monolayer P to leave a single dangling bond, giving a negative U defect with a +/− transition level at 0.24 eV above t...

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Published in: Scientific Reports
ISSN: 2045-2322
Published: 2015
Online Access: Check full text

URI: https://cronfa.swan.ac.uk/Record/cronfa32123
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Abstract: The atomic geometries and transition levels of point defects and substitutional dopants in few-layer and bulk black phosphorus are calculated. The vacancy is found to reconstruct in monolayer P to leave a single dangling bond, giving a negative U defect with a +/− transition level at 0.24 eV above the valence band edge. The V− state forms an unusual 4-fold coordinated site. In few-layer and bulk black P, the defect becomes a positive U site. The divacancy is much more stable than the monovacancy, and it reconstructs to give no deep gap states. Substitutional dopants such as C, Si, O or S do not give rise to shallow donor or acceptor states but instead reconstruct to form non-doping sites analogous to DX or AX centers in GaAs. Impurities on black P adopt the 8-N rule of bonding, as in amorphous semiconductors, rather than simple substitutional geometries seen in tetrahedral semiconductors.
College: College of Engineering
Start Page: 14165