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Title: Electronic structure theory of chalcopyrite alloys, interfaces, and ordered vacancy compounds

Abstract

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.}

Authors:
;  [1]
  1. National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
OSTI Identifier:
451064
Report Number(s):
CONF-9605265-
Journal ID: APCPCS; ISSN 0094-243X; TRN: 9703M0019
DOE Contract Number:  
AC36-83CH10093
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 353; Journal Issue: 1; Conference: 13. NREL photovoltaics program review meeting, Lakewood, CO (United States), 16-19 May 1996; Other Information: PBD: Jan 1996
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; CHALCOPYRITE; ELECTRONIC STRUCTURE; PHOTOVOLTAIC CELLS; ENERGY GAP; INTERFACES; ALLOYS; CONDUCTION BANDS; AB INITIO CALCULATIONS

Citation Formats

Zunger, A, and Wei, S. Electronic structure theory of chalcopyrite alloys, interfaces, and ordered vacancy compounds. United States: N. p., 1996. Web. doi:10.1063/1.49433.
Zunger, A, & Wei, S. Electronic structure theory of chalcopyrite alloys, interfaces, and ordered vacancy compounds. United States. https://doi.org/10.1063/1.49433
Zunger, A, and Wei, S. 1996. "Electronic structure theory of chalcopyrite alloys, interfaces, and ordered vacancy compounds". United States. https://doi.org/10.1063/1.49433.
@article{osti_451064,
title = {Electronic structure theory of chalcopyrite alloys, interfaces, and ordered vacancy compounds},
author = {Zunger, A and Wei, S},
abstractNote = {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.}},
doi = {10.1063/1.49433},
url = {https://www.osti.gov/biblio/451064}, journal = {AIP Conference Proceedings},
number = 1,
volume = 353,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 1996},
month = {Mon Jan 01 00:00:00 EST 1996}
}