Abstract
Cs2GeSnCl6 is predicted to be an emerging material for the construction of high-efficiency solar cells. In this article, we have explored the structural, optoelectronic and photovoltaic properties of Cs2GeSnCl6 by using first-principles and SCAPS-1D simulations. The formation energy and phonon band structure calculations confirmed the thermodynamic stability of Cs2GeSnCl6. The electronic property of Cs2GeSnCl6 revealed a direct band gap of 0.91 eV (with SOC) by using the mBJ exchange-correlation functional. The optical calculations ensured a high absorption coefficient and low reflectance. Furthermore, the simulated photovoltaic performance of Cs2GeSnCl6-based heterojunction solar cell i.e. ITO/SnO2/ Cs2GeSnCl6/Au shows the optimum PCE (%) of 16.35 %, which is higher than the recently predicted PEC (%) value from Cs2AgBiBr6 based solar cell.
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