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Title: Calculation of Defect Concentrations and Phase Stability in Cu$$_2$$ ZnSnS$$_4$$ and Cu$$_2$$ ZnSnSe$$_4$$ From Stoichiometry

Abstract

The application of the quarternary compounds Cu$$_2$$ ZnSnS$$_4$$(CZTS) and Cu$$_2$$ ZnSnSe$$_4$$(CZTSe) as efficient solar cell absorber materials is dependent on the complex behavior of the large variety of intrinsic lattice defects. In this paper, a canonical approach is presented and applied to calculate the defect concentrations and the position of the Fermi level for CZTS and CZTSe at a given temperature as a function of stoichiometry (or a combination of stoichiometry and elemental chemical potentials). With the defect concentrations, the chemical potentials (which are generally not experimentally accessible) can be calculated, allowing the relation of sample composition to the phase stability of CZTS and CZTSe with respect to secondary compounds. Based on the model, it is shown that the stable CZTS with off-stoichiometric composition requires both Cu-poor and Zn-rich conditions, while the compositional space corresponding to stable CZTSe is wider than for CZTS. Additionally, the determination of the Fermi level directly relates the desired p-type conductivity to phase stability in both materials. The method used in this study is applicable to a wide range of complex materials.

Authors:
 [1];  [1]
  1. Univ. of Washington, Seattle, WA (United States). Dept. of Electrical Engineering
Publication Date:
Research Org.:
Stanford Univ., CA (United States); Univ. of Washington, Seattle, WA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S)
OSTI Identifier:
1579860
Grant/Contract Number:  
EE0004946
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
IEEE Journal of Photovoltaics
Additional Journal Information:
Journal Volume: 5; Journal Issue: 4; Journal ID: ISSN 2156-3381
Publisher:
IEEE
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 36 MATERIALS SCIENCE

Citation Formats

Mutter, Daniel, and Dunham, Scott T. Calculation of Defect Concentrations and Phase Stability in Cu$_2$ ZnSnS$_4$ and Cu$_2$ ZnSnSe$_4$ From Stoichiometry. United States: N. p., 2015. Web. doi:10.1109/JPHOTOV.2015.2430015.
Mutter, Daniel, & Dunham, Scott T. Calculation of Defect Concentrations and Phase Stability in Cu$_2$ ZnSnS$_4$ and Cu$_2$ ZnSnSe$_4$ From Stoichiometry. United States. doi:10.1109/JPHOTOV.2015.2430015.
Mutter, Daniel, and Dunham, Scott T. Wed . "Calculation of Defect Concentrations and Phase Stability in Cu$_2$ ZnSnS$_4$ and Cu$_2$ ZnSnSe$_4$ From Stoichiometry". United States. doi:10.1109/JPHOTOV.2015.2430015. https://www.osti.gov/servlets/purl/1579860.
@article{osti_1579860,
title = {Calculation of Defect Concentrations and Phase Stability in Cu$_2$ ZnSnS$_4$ and Cu$_2$ ZnSnSe$_4$ From Stoichiometry},
author = {Mutter, Daniel and Dunham, Scott T.},
abstractNote = {The application of the quarternary compounds Cu$_2$ ZnSnS$_4$(CZTS) and Cu$_2$ ZnSnSe$_4$(CZTSe) as efficient solar cell absorber materials is dependent on the complex behavior of the large variety of intrinsic lattice defects. In this paper, a canonical approach is presented and applied to calculate the defect concentrations and the position of the Fermi level for CZTS and CZTSe at a given temperature as a function of stoichiometry (or a combination of stoichiometry and elemental chemical potentials). With the defect concentrations, the chemical potentials (which are generally not experimentally accessible) can be calculated, allowing the relation of sample composition to the phase stability of CZTS and CZTSe with respect to secondary compounds. Based on the model, it is shown that the stable CZTS with off-stoichiometric composition requires both Cu-poor and Zn-rich conditions, while the compositional space corresponding to stable CZTSe is wider than for CZTS. Additionally, the determination of the Fermi level directly relates the desired p-type conductivity to phase stability in both materials. The method used in this study is applicable to a wide range of complex materials.},
doi = {10.1109/JPHOTOV.2015.2430015},
journal = {IEEE Journal of Photovoltaics},
issn = {2156-3381},
number = 4,
volume = 5,
place = {United States},
year = {2015},
month = {7}
}

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Cited by: 7 works
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