Beyond thermodynamic defect models: A kinetic simulation of arsenic activation in CdTe
Abstract
To overcome the limitations of thermodynamic defect models, we introduce a multilevel kinetic approach to simulate the activation of p doping in CdTe by group V elements using arsenic as a “model” dopant. On the lowest level, we calculate thermodynamic and kinetic parameters of point defects, complexes, and reactions from first principles. On the intermediate level, we use these parameters to calculate the kinetic rates of defect reactions. Finally, we simulate the time evolution of defects and free carriers. Our results show the importance of kinetic factors in defect chemistry models. We reveal the primary arsenic activation pathway to be a fast reaction in which the tellurium atoms get kicked out and replaced on the regular anion sites by interstitial arsenic species. We discover the important role of (AsiAsTe) and (Asi Asi) complexes that arise during activation anneal to form kinetically stabilized transient states that not only compensate the doping but also can produce deep recombination levels. Lastly, we expect that our modeling approach and the gained insight into the atomic processes behind the doping formation will advance the defect chemistry modeling of electronic properties of materials.
- Authors:
-
- First Solar Inc., Perrysburg, OH (United States)
- Publication Date:
- Research Org.:
- Arizona State Univ., Tempe, AZ (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office
- OSTI Identifier:
- 1592015
- Alternate Identifier(s):
- OSTI ID: 1478611
- Grant/Contract Number:
- EE0007536; EE0006344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 10; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; defect modeling; CdTe absorbers; arsenic
Citation Formats
Krasikov, D., and Sankin, I. Beyond thermodynamic defect models: A kinetic simulation of arsenic activation in CdTe. United States: N. p., 2018.
Web. doi:10.1103/PhysRevMaterials.2.103803.
Krasikov, D., & Sankin, I. Beyond thermodynamic defect models: A kinetic simulation of arsenic activation in CdTe. United States. https://doi.org/10.1103/PhysRevMaterials.2.103803
Krasikov, D., and Sankin, I. Wed .
"Beyond thermodynamic defect models: A kinetic simulation of arsenic activation in CdTe". United States. https://doi.org/10.1103/PhysRevMaterials.2.103803. https://www.osti.gov/servlets/purl/1592015.
@article{osti_1592015,
title = {Beyond thermodynamic defect models: A kinetic simulation of arsenic activation in CdTe},
author = {Krasikov, D. and Sankin, I.},
abstractNote = {To overcome the limitations of thermodynamic defect models, we introduce a multilevel kinetic approach to simulate the activation of p doping in CdTe by group V elements using arsenic as a “model” dopant. On the lowest level, we calculate thermodynamic and kinetic parameters of point defects, complexes, and reactions from first principles. On the intermediate level, we use these parameters to calculate the kinetic rates of defect reactions. Finally, we simulate the time evolution of defects and free carriers. Our results show the importance of kinetic factors in defect chemistry models. We reveal the primary arsenic activation pathway to be a fast reaction in which the tellurium atoms get kicked out and replaced on the regular anion sites by interstitial arsenic species. We discover the important role of (AsiAsTe) and (Asi Asi) complexes that arise during activation anneal to form kinetically stabilized transient states that not only compensate the doping but also can produce deep recombination levels. Lastly, we expect that our modeling approach and the gained insight into the atomic processes behind the doping formation will advance the defect chemistry modeling of electronic properties of materials.},
doi = {10.1103/PhysRevMaterials.2.103803},
journal = {Physical Review Materials},
number = 10,
volume = 2,
place = {United States},
year = {Wed Oct 17 00:00:00 EDT 2018},
month = {Wed Oct 17 00:00:00 EDT 2018}
}
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Works referencing / citing this record:
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