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Title: Dissociative diffusion mechanism in vacancy-rich materials according to mass action kinetics

Abstract

We conducted two sets of diffusion-reaction numerical simulations using a finite difference method (FDM) in order to investigate fast impurity diffusion via interstitial sites in vacancy-rich materials such as Cu(In,Ga)Se2 (CIGS) and Cu2ZnSn(S, Se)4 (CZTSSe or CZTS) via the dissociative diffusion mechanism where the interstitial diffuser ultimately reacts with a vacancy to produce a substitutional. The first set of simulations extends the standard interstitial-limited dissociative diffusion theory to vacancy-rich material conditions where vacancies are annihilated in large amounts, introducing non-equilibrium vacancy concentration profiles. The second simulation set explores the vacancy-limited dissociative diffusion where impurity incorporation increases the equilibrium vacancy concentration. In addition to diffusion profiles of varying concentrations and shapes that were obtained in all simulations, some of the profiles can be fitted with the constant- and limited-source solutions of Fick’s second law despite the non-equilibrium condition induced by the interstitial-vacancy reaction. The first set of simulations reveals that the dissociative diffusion coefficient in vacancy-rich materials is inversely proportional to the initial vacancy concentration. In the second set of numerical simulations, impurity-induced changes in the vacancy concentration lead to distinctive diffusion profile shapes. The simulation results are also compared with published data of impurity diffusion in CIGS. And according tomore » the characteristic properties of diffusion profiles from the two set of simulations, experimental detection of the dissociative diffusion mechanism in vacancy-rich materials may be possible.« less

Authors:
 [1];  [1];  [1];  [2]
  1. State Univ. of New York (SUNY), Albany, NY (United States); US Photovoltaic Manufacturing Consortium, Albany, NY (United States)
  2. State Univ. of New York (SUNY), Albany, NY (United States)
Publication Date:
Research Org.:
State Univ. of New York (SUNY), Albany, NY (United States); US Photovoltaic Manufacturing Consortium, Albany, NY (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1393918
Resource Type:
Accepted Manuscript
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 6; Journal Issue: 5; Journal ID: ISSN 2158-3226
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Biderman, N. J., Sundaramoorthy, R., Haldar, Pradeep, and Lloyd, J. R. Dissociative diffusion mechanism in vacancy-rich materials according to mass action kinetics. United States: N. p., 2016. Web. doi:10.1063/1.4950905.
Biderman, N. J., Sundaramoorthy, R., Haldar, Pradeep, & Lloyd, J. R. Dissociative diffusion mechanism in vacancy-rich materials according to mass action kinetics. United States. doi:10.1063/1.4950905.
Biderman, N. J., Sundaramoorthy, R., Haldar, Pradeep, and Lloyd, J. R. Fri . "Dissociative diffusion mechanism in vacancy-rich materials according to mass action kinetics". United States. doi:10.1063/1.4950905. https://www.osti.gov/servlets/purl/1393918.
@article{osti_1393918,
title = {Dissociative diffusion mechanism in vacancy-rich materials according to mass action kinetics},
author = {Biderman, N. J. and Sundaramoorthy, R. and Haldar, Pradeep and Lloyd, J. R.},
abstractNote = {We conducted two sets of diffusion-reaction numerical simulations using a finite difference method (FDM) in order to investigate fast impurity diffusion via interstitial sites in vacancy-rich materials such as Cu(In,Ga)Se2 (CIGS) and Cu2ZnSn(S, Se)4 (CZTSSe or CZTS) via the dissociative diffusion mechanism where the interstitial diffuser ultimately reacts with a vacancy to produce a substitutional. The first set of simulations extends the standard interstitial-limited dissociative diffusion theory to vacancy-rich material conditions where vacancies are annihilated in large amounts, introducing non-equilibrium vacancy concentration profiles. The second simulation set explores the vacancy-limited dissociative diffusion where impurity incorporation increases the equilibrium vacancy concentration. In addition to diffusion profiles of varying concentrations and shapes that were obtained in all simulations, some of the profiles can be fitted with the constant- and limited-source solutions of Fick’s second law despite the non-equilibrium condition induced by the interstitial-vacancy reaction. The first set of simulations reveals that the dissociative diffusion coefficient in vacancy-rich materials is inversely proportional to the initial vacancy concentration. In the second set of numerical simulations, impurity-induced changes in the vacancy concentration lead to distinctive diffusion profile shapes. The simulation results are also compared with published data of impurity diffusion in CIGS. And according to the characteristic properties of diffusion profiles from the two set of simulations, experimental detection of the dissociative diffusion mechanism in vacancy-rich materials may be possible.},
doi = {10.1063/1.4950905},
journal = {AIP Advances},
number = 5,
volume = 6,
place = {United States},
year = {2016},
month = {5}
}

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