Performance analysis of lead-free CsBi3I10-based perovskite solar cell through the numerical calculation.

[Display omitted] • The performance of eco-friendly lead-free CsBi 3 I 10 -based perovskite solar cell has been numerically analyzed. • Enhancement of open circuit voltage (V OC) up to 360 mV has been observed after introduction of NiO x HTL. • The influence of key defect parameters of the CsBi 3 I 10 absorber and CeO x /CsBi 3 I 10 interface layer have been extensively studied. • Exploration of energy band alignment impact on the device performance. Bismuth-based halide perovskite (CsBi 3 I 10) is a promising absorber material for the fabrication of eco-friendly perovskite solar cells (PSCs). In this research, the performance of the CsBi 3 I 10 -based PSCs with different hole transport layers (HTLs) has been numerically analyzed. The open circuit voltage (V OC) has enhanced up to 360 mV after the addition of NiO x HTL in the heterostructure of the CsBi 3 I 10 -based PSC. A comprehensive numerical study of the role of band alignment, key defect parameters of the CsBi 3 I 10 absorber layer, and CeO x /CsBi 3 I 10 interface on the newly designed heterostructure (ITO/CeO x /CsBi 3 I 10 /NiO x /Au) performance of the CsBi 3 I 10 -based PSC has been conducted. A massive deterioration of the V OC has been initiated when defect concentration (N t) of CsBi 3 I 10 crosses above 1014 cm−3. Apart from the N t , defect energy level within the bandgap (E t), and holes capture cross-section (σ p) of the CsBi 3 I 10 layer have also significantly affected the V OC loss. Besides, the investigation indicates that the device performance is almost independent of E t of the CeO x /CsBi 3 I 10 interface and slightly decreases with the increase of N t and σ p. Finally, the photovoltaic performance of the PSC has been explored for various thickness and carrier concentration of the CsBi 3 I 10 , cerium oxide (CeO x), and nickel oxide (NiO x). Therefore, this research provides efficient guidelines for the fabrication of eco-friendly high-performance CsBi 3 I 10 -based PSCs. [ABSTRACT FROM AUTHOR]