Energy levels of isoelectronic impurities by large scale LDA calculations

Journal Article · Fri Nov 22 00:00:00 EST 2002 · Physical Review B

OSTI ID:809922

Li, Jingbo; Wang, Lin-Wang

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.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Director, Office of Science. Office of Basic Energy Sciences. Materials Science and Engineering Division (US)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 809922
• Report Number(s): LBNL-51763; R&D Project: K11702; B& R KC0203010; TRN: US0302645
• Journal Information: Physical Review B, Vol. 67, Issue 3; Other Information: Journal Publication Date: January 15, 2003; PBD: 22 Nov 2002
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ATOMS
ENERGY LEVELS
EXCITATION
IMPURITIES
PHOTOLUMINESCENCE
SPECTRA
VALENCE