Role of structural relaxations and chemical substitutions on piezoelectric fields and potential lineup in GaN/Al junctions

S. Picozzi, G. Profeta, A. Continenza, S. Massidda, Arthur J Freeman

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

First-principles full-potential linearized augmented plane wave calculations are performed to clarify the role of the interface geometry on piezoelectric fields and potential lineups in [0001] wurtzite and [111]-zincblende GaN/Al junctions. The electric field (polarity and magnitude) is found to be strongly affected by atomic relaxations in the interface region. A procedure is used to evaluate the Schottky-barrier height in the presence of electric fields, showing that their effect is relatively small (a few tenths of an eV). These calculations assess the rectifying behavior of the GaN/A1 contact, in agreement with experimental values for the barrier. We disentangle chemical and structural effects on the relevant properties (such as the potential discontinuity and the electric field) by studying unrelaxed ideal nitride/metal systems. Using simple electronegativity arguments, we outline the leading mechanisms that define the values of the electric field and Schottky barrier in these ideal systems. Finally, the transitivity rule is proved to be well satisfied.

Original languageEnglish
Article number165316
Pages (from-to)1653161-1653167
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number16
Publication statusPublished - Apr 15 2002

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Structural relaxation
Substitution reactions
Electric fields
substitutes
electric fields
metal nitrides
Electronegativity
chemical effects
zincblende
Nitrides
wurtzite
polarity
discontinuity
plane waves
Metals
Geometry
geometry

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Role of structural relaxations and chemical substitutions on piezoelectric fields and potential lineup in GaN/Al junctions. / Picozzi, S.; Profeta, G.; Continenza, A.; Massidda, S.; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 65, No. 16, 165316, 15.04.2002, p. 1653161-1653167.

Research output: Contribution to journalArticle

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