Defects in Na-, K-, and Cd-Doped CuInSe$$_2$$ : Canonical Thermodynamics Based on Ab Initio Calculations
Abstract
In this work. we extend a canonical-thermodynamic method for computing intrinsic point defect concentrations as a function of chemical stoichiometry and temperature to include extrinsic defect contributions, while applying this method to study defects in CuInSe2. This technique relies on a large set of defect formation energies calculated from first principles, which require corrections for known errors arising from spurious interactions. Guided by recent experimental work exhibiting the complex interplay between Na, K, and Cd incorporation, we examine the behavior of dominant defects as the material composition varies under experimentally relevant conditions. In addition to identifying the regions of composition-parameter space relevant to the incorporation of impurities Na, K, and Cd, and stable against the formation of secondary compounds, we further study defect kinetics susceptible to the presence of these impurities. From this analysis, we propose a simple model for the enhanced diffusion of Cu-vacancies mediated by K, which could lead to the enhanced incorporation of Cd observed experimentally.
- Authors:
-
- Univ. of Washington, Seattle, WA (United States)
- Publication Date:
- Research Org.:
- Stanford Univ., CA (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office
- OSTI Identifier:
- 1579870
- Grant/Contract Number:
- EE0004946
- Resource Type:
- Accepted Manuscript
- Journal Name:
- IEEE Journal of Photovoltaics
- Additional Journal Information:
- Journal Volume: 7; Journal Issue: 4; Journal ID: ISSN 2156-3381
- Publisher:
- IEEE
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 42 ENGINEERING; Computational modeling; crystalline materials; photovoltaic cells; solar energy; thin film devices
Citation Formats
Sommer, David E., Mutter, Daniel, and Dunham, Scott T. Defects in Na-, K-, and Cd-Doped CuInSe$_2$ : Canonical Thermodynamics Based on Ab Initio Calculations. United States: N. p., 2017.
Web. doi:10.1109/JPHOTOV.2017.2703958.
Sommer, David E., Mutter, Daniel, & Dunham, Scott T. Defects in Na-, K-, and Cd-Doped CuInSe$_2$ : Canonical Thermodynamics Based on Ab Initio Calculations. United States. https://doi.org/10.1109/JPHOTOV.2017.2703958
Sommer, David E., Mutter, Daniel, and Dunham, Scott T. Thu .
"Defects in Na-, K-, and Cd-Doped CuInSe$_2$ : Canonical Thermodynamics Based on Ab Initio Calculations". United States. https://doi.org/10.1109/JPHOTOV.2017.2703958. https://www.osti.gov/servlets/purl/1579870.
@article{osti_1579870,
title = {Defects in Na-, K-, and Cd-Doped CuInSe$_2$ : Canonical Thermodynamics Based on Ab Initio Calculations},
author = {Sommer, David E. and Mutter, Daniel and Dunham, Scott T.},
abstractNote = {In this work. we extend a canonical-thermodynamic method for computing intrinsic point defect concentrations as a function of chemical stoichiometry and temperature to include extrinsic defect contributions, while applying this method to study defects in CuInSe2. This technique relies on a large set of defect formation energies calculated from first principles, which require corrections for known errors arising from spurious interactions. Guided by recent experimental work exhibiting the complex interplay between Na, K, and Cd incorporation, we examine the behavior of dominant defects as the material composition varies under experimentally relevant conditions. In addition to identifying the regions of composition-parameter space relevant to the incorporation of impurities Na, K, and Cd, and stable against the formation of secondary compounds, we further study defect kinetics susceptible to the presence of these impurities. From this analysis, we propose a simple model for the enhanced diffusion of Cu-vacancies mediated by K, which could lead to the enhanced incorporation of Cd observed experimentally.},
doi = {10.1109/JPHOTOV.2017.2703958},
journal = {IEEE Journal of Photovoltaics},
number = 4,
volume = 7,
place = {United States},
year = {Thu May 25 00:00:00 EDT 2017},
month = {Thu May 25 00:00:00 EDT 2017}
}
Search WorldCat to find libraries that may hold this journalWeb of Science