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Atomistic kinetic Monte Carlo—Embedded atom method simulation on growth and morphology of Cu–Zn–Sn precursor of Cu2ZnSnS4 solar cells

Published online by Cambridge University Press:  17 January 2020

Zunhong Wu ,
Kai Tan ,
Runjie Zhang ,
Qiang Wei  and
Yixin Lin
Zunhong Wu
Affiliation:
Hubei Special Equipment Inspection and Testing Institute, National Center for Quality Supervision and Inspection of Nondestructive Testing Equipment for Industrial Digital Imaging, Wuhan 430077, China
Kai Tan
Affiliation:
Hubei Special Equipment Inspection and Testing Institute, National Center for Quality Supervision and Inspection of Nondestructive Testing Equipment for Industrial Digital Imaging, Wuhan 430077, China
Runjie Zhang
Affiliation:
School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
Qiang Wei
Affiliation:
School of Education, Jianghan University, Wuhan 430056, China
Yixin Lin*
Affiliation:
School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
*
a)Address all correspondence to this author. e-mail: yixinlin@hust.edu.cn
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Abstract

An atomistic kinetic Monte Carlo coupled with the embedded-atom method is used to simulate film growth and morphology evolution of a Cu–Zn–Sn precursor of Cu2ZnSnS4 solar cells by single-step electrodeposition. The deposition and diffusion events of three different metallic atoms are described by the simulation. Moreover, the multibody Cu–Zn–Sn potential is used to calculate diffusion barrier energy. The effects of process factors, including temperature and electrode potential, on the cross-section morphology and surface roughness are explored, while keeping the elemental composition ratios constant. The lowest roughness with the smoothest morphology is obtained at the optimal parameters. The distribution and transformation behaviors of cluster sizes are investigated to describe the alloy film growth process. Furthermore, the comparison between deposition events and diffusion events reveals that deposition events depend primarily on individual deposition rates of different metallic atoms, but diffusion events are mainly dependent on the interaction of metallic atoms. The film morphology evolution is visualized by three-dimensional configuration with increasing numbers of atoms, which suggests a competing mechanism between nucleation and growth of the thin film alloy.

Keywords

Cu–Zn–Sn precursorCu2ZnSnS4 solar cellsAKMC-EAMfilm growthmorphology evolution
Type
Article
Information
Journal of Materials Research , Volume 35 , Issue 3 , 14 February 2020 , pp. 252 - 262
Copyright
Copyright © Materials Research Society 2020

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