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Theoretical study of Li and Na as n-type dopants for diamond

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


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Phosphorus is the n -type dopant of choice for diamond, but results in a deep donor level and alternatives are being sought. One possibility is the incorporation of interstitial alkali metal impurities such as Li and Na. We present the results of density-functional calculations used to predict the stability and electrical activity of Li and Na in diamond. We find that although interstitial Li may be a good candidate donor, it is insoluble, mobile, and is likely to form complexes with other impurities rendering it electrically inactive. Specifically, codoping to form Li-B-Li and Li-O-Li complexes does not result in n -type activity. Additionally, interstitial Na is a deep donor, with Na-Na and Na-X-Na complexes generally following the properties of the Li counterparts. We conclude that alkali metal doping via interstitial Li or Na is unlikely to produce the elusive n -type material. © 2007 The American Physical Society.

Publication metadata

Author(s): Goss JP, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2007

Volume: 75

Issue: 7

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.75.075202

Notes: Article no. 075202 7 pages


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