Self-consistent tight-binding model of B and N doping in graphene

Thomas Garm Pedersen, Jesper Goor Pedersen

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Abstract

Boron and nitrogen substitutional impurities in graphene are analyzed using a self-consistent tight-binding approach. An analytical result for the impurity Green's function is derived taking broken electron-hole symmetry into account and validated by comparison to numerical diagonalization. The impurity potential depends sensitively on the impurity occupancy, leading to a self-consistency requirement. We solve this problem using the impurity Green's function and determine the self-consistent local density of states at the impurity site and, thereby, identify acceptor and donor energy resonances.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume87
Issue number15
Pages (from-to)155433
ISSN0163-1829
DOIs
Publication statusPublished - 2013

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