Physical Review B, 57(2), R661-665 (1998)

Nitrogen doping in purely sp² bonded forms of carbon

G. Jungnickel (a), P. K. Sitch (a), Th. Frauenheim (a), M. I. Heggie (b), C. D. Latham (c), C. S. G. Cousins (c)

(a) Institut für Physik, Theoretische Physik III, Technische Universität, D-01079 Chemnitz, Germany

(b) School of Chemistry and Molecular Sciences, University of Sussex at Brighton, Falmer, BN1 9QJ, United Kingdom

(c) Department of Physics, University of Exeter, Exeter, EX4 4QL, United Kingdom

(Received 28th October 1997)

Abstract

We postulate wide-band-gap forms of carbon that locally have a planar bonding configuration as in graphite and, in contrast to diamond, are promising candidates for n-type doping by nitrogen.  The presence of localized pi bonds makes them as stable as fullerene C₆₀ and causes large band gaps of approximately 3 eV to appear.  The allotropes accept both nitrogen and boron as substitutional dopants, making them potentially extremely useful for high-power, high-temperature, and high-speed device applications.

PACS: 71.15.Nc, 81.05.Zx, 82.20.Wt, 85.40.Ry

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