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Title: 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:
 [1];  [1]
  1. 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), Solar Energy Technologies Office (EE-4S)
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. doi: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. doi: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 = {2018},
month = {10}
}

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