Lookup NU author(s): Dr Jon Goss,
Professor Patrick Briddon,
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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.
Author(s): Goss JP, Briddon PR, Eyre RJ
Publication type: Article
Publication status: Published
Journal: Physical Review B
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
Notes: Article no. 245217
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