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

Kamil Czelej , Piotr Śpiewak , Krzysztof Kurzydłowski


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.
Author Kamil Czelej ZPM
Kamil Czelej,,
- Division of Materials Design
, Piotr Śpiewak ZPM
Piotr Śpiewak,,
- Division of Materials Design
, Krzysztof Kurzydłowski ZPM
Krzysztof Kurzydłowski,,
- Division of Materials Design
Journal seriesMRS Advances, ISSN , e-ISSN 2059-8521
Issue year2016
Publication size in sheets0.5
Languageen angielski
Score (nominal)5
ScoreMinisterial score = 0.0, 28-11-2017, ArticleFromJournal
Ministerial score (2013-2016) = 5.0, 28-11-2017, ArticleFromJournal - czasopismo zagraniczne spoza list
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.