Stabilization of Ternary Compounds via Ordered Arrays of Defect Pairs
Journal Article
·
· Physical Review Letters
First-principles calculations show that the defect pair (2V-Cu + In+Cu) in CuInSe2 has an unusually low formatioin energy, due both to the relative ease of forming Cu vacancies (Vcu) and to the attractive interactions between V-Cu and In2+Cu. The defect pair is predicted to be electrically inactive. This explains the surprising electrical tolerance of CuInSe2 to its huge (.apprx.1%) concentration of native defects. An attractive interaction among the defect pairs is further predicted to lead to a crystallogrphic ordering of the pairs, explaining the observed, but hitherto surprising, structures CuIn5Se8, CuIn3Se5, Cu2In4Se7, etc.
- Research Organization:
- National Renewable Energy Laboratory (NREL), Golden, CO.
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC36-99GO10337
- OSTI ID:
- 915258
- Journal Information:
- Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 21, 26 May 1997 Vol. 78; ISSN 0031-9007; ISSN PRLTAO
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
COPPER COMPOUNDS
DEFECTS
Electronic Structure of Alloys: Spontaneous Ordering in Semiconductor Alloys
Electronic Structure of Defects and Impurities: Main-Group Defects and Impurities in Semiconductors
Electronic Structure of Specific Bulk Solids: Binary Semiconductors and Insulators
Electronic Structure of Specific Bulk Solids: Ternary Chalcopyrites
Materials Science and Semiconductors
STABILIZATION
Solid State Theory
TOLERANCE
VACANCIES
COPPER COMPOUNDS
DEFECTS
Electronic Structure of Alloys: Spontaneous Ordering in Semiconductor Alloys
Electronic Structure of Defects and Impurities: Main-Group Defects and Impurities in Semiconductors
Electronic Structure of Specific Bulk Solids: Binary Semiconductors and Insulators
Electronic Structure of Specific Bulk Solids: Ternary Chalcopyrites
Materials Science and Semiconductors
STABILIZATION
Solid State Theory
TOLERANCE
VACANCIES