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Electronic Structure and N-Type Doping in Diamond from First Principles

Published online by Cambridge University Press:  01 February 2016

Kamil Czelej ,
Piotr Śpiewak  and
Krzysztof J. Kurzydłowski
Kamil Czelej
Affiliation:
Materials Design Division, Faculty of Materials Science and Engineering, Warsaw University of Technology, Woloska 141, 02-507 Warsaw, Poland
Piotr Śpiewak*
Affiliation:
Materials Design Division, Faculty of Materials Science and Engineering, Warsaw University of Technology, Woloska 141, 02-507 Warsaw, Poland
Krzysztof J. Kurzydłowski
Affiliation:
Materials Design Division, Faculty of Materials Science and Engineering, Warsaw University of Technology, Woloska 141, 02-507 Warsaw, Poland
*
*(Email: pspiewak@inmat.pw.edu.pl)
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Abstract

An investigation of the electronic structure of charged vacancies and X(C), X=(As, Sb, P) substitutional centers in diamond has been carried out by means of ab initio density functional theory. The revised Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE06) was utilized for the total energy calculation. The equilibrium geometry, defect charge transition levels and energetics of the vacancies and substitutional centers were determined. It is found that substitutional As and Sb introduce a donor level into the band gap about 0.5 eV with respect to the conduction band minimum (CBM), therefore, these elements may be a good choice for achieving n-type diamond. From a technological point of view, however, fabrication of As and Sb doped diamond would be challenging due to its high, positive formation energy.

Keywords

diamonddopantdefects
Type
Articles
Information
MRS Advances , Volume 1 , Issue 16: Electronics and Photonics , 2016 , pp. 1093 - 1098
Copyright
Copyright © Materials Research Society 2016 

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References

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