Electronic structure theory of chalcopyrite alloys, interfaces, and ordered vacancy compounds
- National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)
This paper summarizes recent results of an ongoing project in which first principles band structure theory is used to systematically predict the basic materials properties of photovoltaic chalcopyrite semiconductors. Here we discuss the (i) chalcopyrite alloy band gap bowing coefficients, (ii) chalcopyrite alloy mixing enthalpies, (iii) interfacial valence and conduction band offsets between mixed-anion (CuIn{ital X}{sub 2}, {ital X}=S,Se,Te) and between mixed-cation (Cu{ital M}Se{sub 2}, {ital M}=Al,Ga,In) chalcopyrite interfaces, and (iv) electronic structures of the {open_quote}{open_quote}ordered vacancy compounds{close_quote}{close_quote}. Results are provided as predictions to be tested experimentally. We find that the strong Cu {ital d}-anion {ital p} coupling controls much of the electronic properties of the chalcopyrite alloys and distinguishes them from Zn or Cd based II{endash}VI{close_quote}s. {copyright} {ital 1996 American Institute of Physics.}
- Research Organization:
- National Renewable Energy Laboratory
- DOE Contract Number:
- AC36-83CH10093
- OSTI ID:
- 451064
- Report Number(s):
- CONF-9605265--
- Journal Information:
- AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 353; ISSN 0094-243X; ISSN APCPCS
- Country of Publication:
- United States
- Language:
- English
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