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Title: Energy levels of isoelectronic impurities by large scale LDA calculations

Energy levels of isoelectronic impurities by large scale LDA calculations Isoelectronic impurity states are localized states induced by stoichiometric single atom substitution in bulk semiconductor. Photoluminescence spectra indicate deep impurity levels of 0.5 to 0.9eV above the top of valence band for systems like: GaN:As, GaN:P, CdS:Te, ZnS:Te. Previous calculations based on small supercells seemingly confirmed these experimental results. However, the current ab initio calculations based on thousand atom supercells indicate that the impurity levels of the above systems are actually much shallower(0.04 to 0.23 eV), and these impurity levels should be compared with photoluminescence excitation spectra, not photoluminescence spectra.
Authors: ;
Publication Date:
OSTI Identifier:OSTI ID: 809922
Report Number(s):LBNL--51763
R&D Project: K11702; B& R KC0203010; TRN: US0302645
DOE Contract Number:AC03-76SF00098
Resource Type:Journal Article
Resource Relation:Journal Name: Physical Review B; Journal Volume: 67; Journal Issue: 3; Other Information: Journal Publication Date: January 15, 2003; PBD: 22 Nov 2002
Research Org:Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
Sponsoring Org:USDOE Director, Office of Science. Office of Basic Energy Sciences. Materials Science and Engineering Division (US)
Country of Publication:United States
Language:English
Subject: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; ENERGY LEVELS; EXCITATION; IMPURITIES; PHOTOLUMINESCENCE; SPECTRA; VALENCE