Stabilization of Ternary Compounds via Ordered Arrays of Defect Pairs
- National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)
First-principles calculations show that the defect pair (2V{sup -}{sub Cu}+In{sup +}{sub Cu}) in CuInSe{sub 2} has an unusually low formation energy, due both to the relative ease of forming Cu vacancies (V{sub Cu}) and to the attractive interactions between V{sup -}{sub Cu} and In{sup 2+}{sub Cu} . The defect pair is predicted to be electrically inactive. This explains the surprising electrical tolerance of CuInSe{sub 2} to its huge ({approximately}1{percent}) concentration of native defects. An attractive interaction among the defect pairs is further predicted to lead to a crystallographic ordering of the pairs, explaining the observed, but hitherto surprising, structures CuIn{sub 5}Se{sub 8}, CuIn{sub 3 }Se{sub 5}, Cu{sub 2}In{sub 4 }Se{sub 7}, etc. {copyright} {ital 1997} {ital The American Physical Society}
- Research Organization:
- National Renewable Energy Laboratory
- DOE Contract Number:
- AC36-83CH10093
- OSTI ID:
- 548770
- Journal Information:
- Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 21 Vol. 78; ISSN 0031-9007; ISSN PRLTAO
- Country of Publication:
- United States
- Language:
- English
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