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Vacancy and Doping States in Monolayer and bulk Black Phosphorus.

Published version
Peer-reviewed

Type

Article

Change log

Authors

Guo, Y 
Robertson, J 

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.

Description

Keywords

0912 Materials Engineering

Journal Title

Sci Rep

Conference Name

Journal ISSN

2045-2322
2045-2322

Volume Title

5

Publisher

Nature Publishing Group
Sponsorship
Engineering and Physical Sciences Research Council (EP/J011592/1)