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Title: Substitutional impurity in single-layer graphene: The Koster–Slater and Anderson models

Abstract

The Koster–Slater and Anderson models are used to consider substitutional impurities in free-standing single-layer graphene. The density of states of graphene is described using a model (the M model). For the nitrogen and boron impurities, the occupation numbers and the parameter η which defines the fraction of delocalized electrons of the impurity are determined. In this case, experimental data are used for both determination of the model parameters and comparison with the results of theoretical estimations. The general features of the Koster–Slater and Anderson models and the differences between the two models are discussed. Specifically, it is shown that the band contributions to the occupation numbers of a nitrogen atom in both models are comparable, whereas the local contributions are substantially different: the local contributions are decisive in the Koster–Slater model and negligible in the Anderson model. The asymptotic behavior of the wave functions of a defect is considered in the Koster–Slater model, and the electron states of impurity dimers are considered in the Anderson model.

Authors:
 [1]
  1. Russian Academy of Sciences, Ioffe Physical–Technical Institute (Russian Federation)
Publication Date:
OSTI Identifier:
22645498
Resource Type:
Journal Article
Resource Relation:
Journal Name: Semiconductors; Journal Volume: 50; Journal Issue: 6; Other Information: Copyright (c) 2016 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BORON; COMPARATIVE EVALUATIONS; DENSITY OF STATES; DIMERS; ELECTRONIC STRUCTURE; ELECTRONS; GRAPHENE; IMPURITIES; LAYERS; NITROGEN; WAVE FUNCTIONS

Citation Formats

Davydov, S. Yu., E-mail: sergei-davydov@mail.ru. Substitutional impurity in single-layer graphene: The Koster–Slater and Anderson models. United States: N. p., 2016. Web. doi:10.1134/S106378261606004X.
Davydov, S. Yu., E-mail: sergei-davydov@mail.ru. Substitutional impurity in single-layer graphene: The Koster–Slater and Anderson models. United States. doi:10.1134/S106378261606004X.
Davydov, S. Yu., E-mail: sergei-davydov@mail.ru. Wed . "Substitutional impurity in single-layer graphene: The Koster–Slater and Anderson models". United States. doi:10.1134/S106378261606004X.
@article{osti_22645498,
title = {Substitutional impurity in single-layer graphene: The Koster–Slater and Anderson models},
author = {Davydov, S. Yu., E-mail: sergei-davydov@mail.ru},
abstractNote = {The Koster–Slater and Anderson models are used to consider substitutional impurities in free-standing single-layer graphene. The density of states of graphene is described using a model (the M model). For the nitrogen and boron impurities, the occupation numbers and the parameter η which defines the fraction of delocalized electrons of the impurity are determined. In this case, experimental data are used for both determination of the model parameters and comparison with the results of theoretical estimations. The general features of the Koster–Slater and Anderson models and the differences between the two models are discussed. Specifically, it is shown that the band contributions to the occupation numbers of a nitrogen atom in both models are comparable, whereas the local contributions are substantially different: the local contributions are decisive in the Koster–Slater model and negligible in the Anderson model. The asymptotic behavior of the wave functions of a defect is considered in the Koster–Slater model, and the electron states of impurity dimers are considered in the Anderson model.},
doi = {10.1134/S106378261606004X},
journal = {Semiconductors},
number = 6,
volume = 50,
place = {United States},
year = {Wed Jun 15 00:00:00 EDT 2016},
month = {Wed Jun 15 00:00:00 EDT 2016}
}