Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells

@article{Monserrat2018RoleOE,
  title={Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells},
  author={Bartomeu Monserrat and Ji-Sang Park and Sunghyun Kim and Aron Walsh},
  journal={arXiv: Materials Science},
  year={2018}
}
The efficiencies of solar cells based on kesterite Cu$_2$ZnSnS$_4$ (CZTS) and Cu$_2$ZnSnSe$_4$ (CZTSe) are limited by a low open-circuit voltage due to high rates of non-radiative electron-hole recombination. To probe the origin of this bottleneck, we calculate the band offset of CZTS(Se) with CdS, confirming a weak spike of 0.1 eV for CZTS/wurtzite-CdS and a strong spike of 0.4 eV for CZTSe/wurtzite-CdS. We also consider the effects of temperature on the band alignment, finding that increasing… 
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