Imperial College London
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ProfessorAronWalsh

Faculty of Engineering, Department of Materials

Chair in Materials Design
 
 
 
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Contact

 

+44 (0)20 7594 1178a.walsh Website

 
 
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Location

 

2.10Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Wallace:2018:10.26434/chemrxiv.6326021.v2,
author = {Wallace, S and Frost, J and Walsh, A},
doi = {10.26434/chemrxiv.6326021.v2},
title = {Order-disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations},
url = {http://dx.doi.org/10.26434/chemrxiv.6326021.v2},
year = {2018}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - <jats:p>Kesterite-structured Cu2ZnSnS4 (CZTS) is an earth-abundant and non-toxic semiconductor that is being studied for use as the absorber layer in thin-film solar cells. Currently, the power-conversion efficiencies of this technology fall short of the requirements for commercialisation. Disorder in the Cu-Zn sub-lattice has been observed and is proposed as one explanation for the shortcomings of CZTS solar cells. Cation site disorder averaged over a macroscopic sample does not provide insights into the microscopic cation distribution that will interact with photogenerated electrons and holes. To provide atomistic insight into Cu-Zn disorder, we have developed a Monte Carlo (MC) model based on pairwise electrostatic interactions. Substitutional disorder amongst Cu and Zn ions in Cu-Zn (001) planes on the 2\textit{c} and 2\textit{d} Wyckoff sites -- 2D disorder -- has been proposed as the dominant form of Cu/Zn disorder in near-stoichiometric crystals. We use our model to study the Cu/Zn order-disorder transition in 2D but also allow Zn to substitute onto the Cu 2\textit{a} site -- 3D disorder -- including Cu-Sn (001) planes. We find that defects are less concentrated in Cu-Sn (001) planes but that Zn ions readily substitute onto the Cu 2\textit{a} site and that the critical temperature is lowered for 3D disorder.</jats:p>
AU  - Wallace,S
AU  - Frost,J
AU  - Walsh,A
DO  - 10.26434/chemrxiv.6326021.v2
PY  - 2018///
TI  - Order-disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations
UR  - http://dx.doi.org/10.26434/chemrxiv.6326021.v2
ER  -
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