The Dion–Jacobson perovskite CsSbCl4: a promising Pb-free solar-cell absorber with optimal bandgap ∼1.4 eV, strong optical absorption ∼105 cm−1, and large power-conversion efficiency above 20%. Issue 30 (19th July 2021)

• Record Type: Journal Article
• Authors: Guo, Wen-hui; Zhu, Yao-hui; Zhang, Min; Du, Juan; Cen, Yu-lang; Liu, Shi-ming; He, Yong; Zhong, Hong-xia; Wang, Xinqiang; Shi, Jun-jie
• Is Part Of: Journal of materials chemistry. Volume 9:Issue 30(2021)
• Page Start: 16436
• Page End: 16446
• Publication Date: 2021-07-19
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/d1ta02969j
• Languages: English
• ISSNs: 2050-7488

Abstract

Abstract : A novel Pb-free perovskite CsSbCl4 is found with a direct bandgap 1.41 eV, strong optical absorption 105 cm −1, high hole mobility 104 cm 2 V −1 s −1, and large PCE > 20%. Abstract : Organic–inorganic hybrid Pb-based halide perovskites, especially the well-known MAPbI3, have shown great promise for photovoltaic applications due to their fast-growing power-conversion efficiency (PCE) and low manufacturing cost. However, their poor ambient stability and Pb-toxicity are still challenging issues for future commercialization. Here, by combining first-principles calculations with large-scale screening, we propose a Pb-free all-inorganic Dion–Jacobson perovskite CsSbCl4, which has an optimal bandgap (∼1.4 eV) in the first place. Our calculations also show that CsSbCl4 possesses high carrier mobility (∼10 2 –10 4 cm 2 V −1 s −1 ) and strong interband optical absorption (∼10 5 cm −1 ). Consequently, its spectroscopic limited maximum efficiency can reach up to ∼27%, similar to MAPbI3 . Moreover, the TiO2 /CsSbCl4 /spiro-OMeTAD junction has a PCE of 20.07%, which can be further enhanced by optimizing parameters, such as absorber defect density. These favourable characteristics of CsSbCl4 make it a potential alternative to Pb-based halide perovskites in photovoltaic devices.