Ab initio study on surface segregation of hydrogen from diamond C(100) surfaces

C. Kanai, Y. Shichibu, K. Watanabe, K. Watanabe, Y. Takakuwa

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

The segregation of a hydrogen (H) atom to the monohydride diamond C(100)2 × 1 surface from the subsurface, which consists of two elementary processes of lateral migration in the subsurface and migration to the surface from the bulk, has been investigated by ab initio pseudopotential method. Since the activation energy barrier (AEB) for H migration in the subsurface perpendicular to dimer rows markedly decreases due to the presence of an H defect on the surface, it becomes an easy diffusion path and the diffusing H atoms tend to approach a position under a hollow site. The AEB for H migration to the surface from the bulk also markedly decreases due to the H defect on the surface. Thus, the H defect on the monohydride surface is easily repaired by H atoms from the subsurface, resulting in the suppression of methane adsorption and diamond epitaxial growth. The theoretical results support the experimental observations.

Original languageEnglish
Article number153312
Pages (from-to)1533121-1533124
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number15
Publication statusPublished - 2002 Apr 15

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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