Monte Carlo simulation of CdTe thin film recrystallization process during chlorine activation

Ziyao Zhu; Xiangxin Liu; Yue Zhang; Yufeng Zhang; Qiuchen Wu; Xinlu Lin

doi:10.1088/2053-1591/ab6c05

Materials Research Express (Jan 2020)

Monte Carlo simulation of CdTe thin film recrystallization process during chlorine activation

Ziyao Zhu,
Xiangxin Liu,
Yue Zhang,
Yufeng Zhang,
Qiuchen Wu,
Xinlu Lin

Affiliations

Ziyao Zhu: ORCiD; The Key Laboratory of Solar Thermal Energy and Photovoltaic System, Institute of Electrical Engineering, Chinese Academy of Sciences, Beijing 100190, People’s Republic of China; University of Chinese Academy of Sciences, Beijing 100049, People’s Republic of China
Xiangxin Liu: The Key Laboratory of Solar Thermal Energy and Photovoltaic System, Institute of Electrical Engineering, Chinese Academy of Sciences, Beijing 100190, People’s Republic of China; University of Chinese Academy of Sciences, Beijing 100049, People’s Republic of China
Yue Zhang: School of Materials Science and Engineering, Beihang University , Beijing 100191, People’s Republic of China
Yufeng Zhang: The Key Laboratory of Solar Thermal Energy and Photovoltaic System, Institute of Electrical Engineering, Chinese Academy of Sciences, Beijing 100190, People’s Republic of China
Qiuchen Wu: The Key Laboratory of Solar Thermal Energy and Photovoltaic System, Institute of Electrical Engineering, Chinese Academy of Sciences, Beijing 100190, People’s Republic of China; University of Chinese Academy of Sciences, Beijing 100049, People’s Republic of China
Xinlu Lin: The Key Laboratory of Solar Thermal Energy and Photovoltaic System, Institute of Electrical Engineering, Chinese Academy of Sciences, Beijing 100190, People’s Republic of China; University of Chinese Academy of Sciences, Beijing 100049, People’s Republic of China

DOI: https://doi.org/10.1088/2053-1591/ab6c05
Journal volume & issue: Vol. 7, no. 1
p. 015921

Abstract

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In this work we studied the grain growth and orientation change of CdTe multi-crystallize thin films during chlorine activation. A thermodynamic energy criterion is proposed for finding non-toxic substitutes of cadmium chloride and tested by Monte-Carlo simulation method combined with CASTEP calculation and annealing algorithm. Visualized pixel images of simulation results are in good agreement with experimental results. The mechanism of cadmium chloride for chlorine activation is explained from the aspect of thermodynamics. Predictions of non-toxic chloride substitutes for toxic cadmium chlorine and corresponding annealing routes are given based on the proposed energy criterion and energy calculation results.

Published in Materials Research Express

ISSN: 2053-1591 (Online)
Publisher: IOP Publishing
Country of publisher: United Kingdom
LCC subjects: Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechanics of materials; Technology: Chemical technology
Website: https://iopscience.iop.org/journal/2053-1591

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