Defects in Na-, K-, and Cd-Doped CuInSe$_2$ : Canonical Thermodynamics Based on Ab Initio Calculations
| Autor: | David E. Sommer, Scott T. Dunham, Daniel Mutter |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Chemistry
Diffusion Enthalpy Doping Kinetics Thermodynamics 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Electronic Optical and Magnetic Materials Ab initio quantum chemistry methods Impurity 0103 physical sciences Electric potential Electrical and Electronic Engineering 010306 general physics 0210 nano-technology Stoichiometry |
| Zdroj: | IEEE Journal of Photovoltaics. 7:1143-1152 |
| ISSN: | 2156-3403 2156-3381 |
| DOI: | 10.1109/jphotov.2017.2703958 |
| Popis: | 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 CuInSe $_2$ . This method 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 also 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. |
| Databáze: | OpenAIRE |
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