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Hydrogen passivation of vacancies in diamond: Electronic structure and stability from ab initio calculations

Published online by Cambridge University Press:  24 January 2017

Kamil Czelej  and
Piotr Śpiewak
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
*
*(Email: kamil.czelej@inmat.pw.edu.pl)
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Abstract

Point defects in diamond such as vacancies act as a strong donor compensation center; therefore, remarkably reduce electron conductivity of diamond-based devices. Artificial synthesis methods of n-type diamond utilize the hydrogen-containing precursors enabling its diffusion into diamond crystal and subsequent formation of hydrogen-vacancy complexes. Here we employ spin-polarized, hybrid density functional theory calculations, in order to characterize the electronic properties and stability of hydrogen-passivated vacancies in diamond. We found strong thermodynamic preference for hydrogen passivation of four vacancy-related dangling bonds. An analysis of formation energy vs Fermi level diagrams indicate, that strong donor compensation effect associated with vacancies can be entirely neutralized by hydrogen incorporation. Thus, a careful control of hydrogen partial pressure in the growth process might be crucial to improve the electron conductivity of n-type diamond.

Keywords

dopantdiamondsemiconducting
Type
Articles
Information
MRS Advances , Volume 2 , Issue 5: Electronics, Magnetics and Photonics , 2017 , pp. 309 - 314
Copyright
Copyright © Materials Research Society 2017 

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References

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