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Donor levels for selected n-type dopants in diamond: A computational study of the effect of supercell size

Lookup NU author(s): Professor Jon Goss, Professor Patrick Briddon, Richard Eyre


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Computational techniques are key predictive tools in the drive to engineer semiconductive materials. Diamond, intrinsically a wide band-gap insulator, can be made to semiconduct n -type by doping with phosphorus. However, the relatively deep level at Ec -0.6 eV forces us to search for shallower donors. Theory predicts among other candidates both substitutional arsenic and a complex made up from silicon and nitrogen to introduce shallow donor levels. We show in this study that the location of the calculated donor level may be qualitatively affected by supercell size. We conclude that large supercells must be used to obtain converged values for donor levels of highly strained systems in "stiff" materials such as diamond: In the current study using supercells of up to 1000 host sites the donor levels of Si4 N and Ass are calculated to lie deeper and shallower than Ps, respectively. © 2006 The American Physical Society.

Publication metadata

Author(s): Goss JP, Briddon PR, Eyre RJ

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2006

Volume: 74

Issue: 24

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.74.245217

Notes: Article no. 245217 7 pages


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