Boron and aluminium doping in SiC and its passivation by hydrogen

P. Deák, B. Aradi, A. Gali

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Extensive calculations regarding the formation energy of interstitial hydrogen and hydrogen-vacancy complexes in different charge states have been carried out using the local density approximation to ab initio density functional theory with a plane-wave basis and norm-conserving pseudopotentials on supercells of cubic (3C) SiC. Based on these results the hydrogen concentration of as-grown or H-plasma treated SiC is estimated and its effect on the net carrier concentration is given. Incorporation of B and Al in or without the presence of hydrogen has been investigated in hexagonal (4H) SiC supercells. The possible origins of the shallow and deep boron acceptors is discussed. It is found that the presence of boron promotes hydrogen incorporation during growth in the form of passive B + H complexes. The same is not true for Al. If Al + H complexes are formed (say, after H-plasma treatment), the structure of this complex is different from that of the B + H complexes. The calculated difference between the dissociation energies is 0.9 eV.

Original languageEnglish
Pages (from-to)9019-9026
Number of pages8
JournalJournal of Physics Condensed Matter
Issue number40
Publication statusPublished - Oct 8 2001


ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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