Theoretical Study of Hydrogen Adsorption on the GaN(0001) Surface

Abstract

Ab initio density functional theory, using the B3LYP hybrid functional with all-electron basis sets, has been applied to the adsorption of H on the (0001) surface of wurtzite GaN. For bulk GaN, good agreement is obtained with photoemission and X-ray emission data for the valence band and for the Ga 3d and N 2s shallow core levels. A band gap of Eg = 4.14 eV is computed vs the experimental value (at 0 K) of 3.50 eV. A simple model, consisting of a (2 ? 2) structure with 3/4-monolayer (ML) of adsorbed H, is found to yield a density of states in poor agreement with photoemission data for H adsorbed on surfaces prepared by ion bombardment and annealing. A new model, consisting of co-adsorbed Ga (1/4 ML) and H (1/2 ML), is proposed to account for these data.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 2004
Accession Number
ADA574092

Entities

People

  • Victor M. Bermudez

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Adsorption
  • Agreements
  • Annealing
  • Band Gaps
  • Band Structures
  • Chemical Vapor Deposition
  • Computational Science
  • Density Functional Theory
  • Desorption
  • Electrons
  • Energy Bands
  • High Temperature
  • Ion Bombardment
  • Materials
  • Spectra
  • Two Dimensional
  • Valence Bands

Readers

  • Materials Science and Engineering.
  • Quantum Chemistry
  • Thin Film Deposition Science.

Technology Areas

  • Microelectronics