A first step towards Understanding CZTS Σ3 (112)/ (1 ̅1 ̅2 ̅) family grain boundaries
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Officially Accepted for Publication

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CZTS is a promising low cost, earth abundant solar
cell absorber material for thin film solar cell. Grain boundary properties are crucial in the
performance enhancement of the solar cell device, yet not well studied. This
work is dedicated to the characterisation of grain boundaries with and interfaces, which are also found to be abundant
experimentally. DFT calculations with GGA exchange 4functional is
used to calculate the structure of those grain boundaries. Using modified wedge
method, formation energies of different reconstructed grain boundary and
relevant surfaces were calculated from various slabs. According to our
calculations, we found a repulsive grain boundary based on anion-anion
terminations with low formation energy. Such problematic grain boundaries may
widely distributed in the device and hinder the performance. In addition to the
structure studies, Electronic structures of low energy grain
boundaries were calculated to understand their impact on
device efficiency. Our results match very well with observations
from previous experimental works. It provided a solid foundation for
future studies of grain boundary engineering, which could be crucial to the
success of CZTS.

Acceptance Date19/08/2016
All Author(s) ListManhoi Wong, Kinfai Tse, Junyi Zhu
Name of ConferenceChinese Physics Society Fall Meeting 2016
Start Date of Conference01/09/2016
End Date of Conference04/12/2016
Place of ConferenceBeijing
Country/Region of ConferenceChina
LanguagesEnglish-United Kingdom

Last updated on 2018-21-01 at 21:38