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Title: First-principles study of carbon impurities in CuInSe{sub 2} and CuGaSe{sub 2}, present in non-vacuum synthesis methods

Abstract

A first-principles study of the structural and electronic properties of carbon impurities in CuInSe{sub 2} and CuGaSe{sub 2} is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe{sub 2} and CuGaSe{sub 2} based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C{sub Cu} acts as a shallow donor, C{sub In} and interstitial C yield deep donor levels in CuInSe{sub 2}, while in CuGaSe{sub 2} C{sub Ga} and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe{sub 2} and CuGaSe{sub 2} by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe{sub 2} and CuGaSe{sub 2} in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditionsmore » far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe{sub 2} and CuGaSe{sub 2} by approaching thermodynamic equilibrium, e.g., via thorough annealing.« less

Authors:
; ; ;  [1]
  1. CMT-Group and EMAT, Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp (Belgium)
Publication Date:
OSTI Identifier:
22399230
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANNEALING; CARBON; CHARGE CARRIERS; CONCENTRATION RATIO; COPPER COMPOUNDS; CRYSTAL GROWTH; DEPOSITION; ELECTRONIC STRUCTURE; EQUILIBRIUM; FORMATION HEAT; GALLIUM SELENIDES; HOLES; INDIUM SELENIDES; INTERSTITIALS; MOLECULES; PHOTOVOLTAIC CELLS; PRECURSOR; RECOMBINATION; SYNTHESIS

Citation Formats

Bekaert, J., E-mail: Jonas.Bekaert@uantwerpen.be, Saniz, R., Partoens, B., and Lamoen, D. First-principles study of carbon impurities in CuInSe{sub 2} and CuGaSe{sub 2}, present in non-vacuum synthesis methods. United States: N. p., 2015. Web. doi:10.1063/1.4905538.
Bekaert, J., E-mail: Jonas.Bekaert@uantwerpen.be, Saniz, R., Partoens, B., & Lamoen, D. First-principles study of carbon impurities in CuInSe{sub 2} and CuGaSe{sub 2}, present in non-vacuum synthesis methods. United States. doi:10.1063/1.4905538.
Bekaert, J., E-mail: Jonas.Bekaert@uantwerpen.be, Saniz, R., Partoens, B., and Lamoen, D. Wed . "First-principles study of carbon impurities in CuInSe{sub 2} and CuGaSe{sub 2}, present in non-vacuum synthesis methods". United States. doi:10.1063/1.4905538.
@article{osti_22399230,
title = {First-principles study of carbon impurities in CuInSe{sub 2} and CuGaSe{sub 2}, present in non-vacuum synthesis methods},
author = {Bekaert, J., E-mail: Jonas.Bekaert@uantwerpen.be and Saniz, R. and Partoens, B. and Lamoen, D.},
abstractNote = {A first-principles study of the structural and electronic properties of carbon impurities in CuInSe{sub 2} and CuGaSe{sub 2} is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe{sub 2} and CuGaSe{sub 2} based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C{sub Cu} acts as a shallow donor, C{sub In} and interstitial C yield deep donor levels in CuInSe{sub 2}, while in CuGaSe{sub 2} C{sub Ga} and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe{sub 2} and CuGaSe{sub 2} by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe{sub 2} and CuGaSe{sub 2} in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe{sub 2} and CuGaSe{sub 2} by approaching thermodynamic equilibrium, e.g., via thorough annealing.},
doi = {10.1063/1.4905538},
journal = {Journal of Applied Physics},
number = 1,
volume = 117,
place = {United States},
year = {Wed Jan 07 00:00:00 EST 2015},
month = {Wed Jan 07 00:00:00 EST 2015}
}