Band gaps of GaPN and GaAsN alloys

Band gaps of GaPN and GaAsN alloys

The importance of atomic relaxations, chemical disorder, and epitaxial constraints on the band gap of random, anion-mixed nitride alloys GaPN and GaAsN have been investigated, via pseudopotentials calculation. It has been demonstrated that simple approximations such as the virtual crystal approximat...

Full description

Saved in:
Bibliographic Details
Published in:Applied physics letters Vol. 70; no. 26; pp. 3558 - 3560
Main Authors: Bellaiche, L., Wei, S.-H., Zunger, Alex
Format: Journal Article
Language:English
Published: 30-06-1997
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The importance of atomic relaxations, chemical disorder, and epitaxial constraints on the band gap of random, anion-mixed nitride alloys GaPN and GaAsN have been investigated, via pseudopotentials calculation. It has been demonstrated that simple approximations such as the virtual crystal approximation, or the use of high-symmetry ordered structure to mimic a random alloy, or the neglect of atomic displacements, are inadequate. It is found that a fully relaxed, large supercell calculation reproduces well the experimental band gaps of GaPN and GaAsN films.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.119232