Mixed Two-Dimensional Organic-Inorganic Halide Perovskites for Highly Efficient and Stable Photovoltaic Application

Abstract

Solar cells made of hybrid organic-inorganic perovskite (HOIP) materials have attracted ever-increasing attention due to their high efficiency and easy fabrication. However, issues regarding their poor stability remain a challenge for practical applications. Engineering the composition and structure of HOIP can effectively enhance the thermal stability and improve the power conversion efficiency (PCE). In this work, mixed two-dimensional (2D) HOIPs are systematically investigated for solar-power harvesting using first-principles calculations. We find that their electronic properties depend strongly on the mixed atoms (Cs, Rb, Ge and Pb) and the formation energy is related to the HOIP’s composition, where the atoms are more easily mixed in SnI-2D-HOIPs due to low formation energy at the same composition ratio. We further show that optimal solar energy harvesting can be achieved on the solar cells composed of mixed SnI-2D-HOIPs because of reduced bandgaps, enhanced mobility and improved stability. Importantly, we find that the mixed atoms (Cs, Rb, Ge and Pb) with the appropriate composition ratios can effectively enhance the solar-to-power efficiency and show greatly improved resistance to moisture. The findings demonstrate that mixed 2D-HOIPs can replace the bulk HOIPs or pure 2D-HOIPs for applications into solar cells with high efficiency and stability.

Engineering of Multidimensional Core-Shell Perovskite Precursors to Obtain Superior Luminescence and Incorporating in Luminescent Solar Concentrators

“…The carbon length of the organic amines and also the reaction temperature of the synthesis procedure are the factors affecting the morphology, stability, and PLQY of perovskite nanocrystals (NCs) [16,17]. To improve stability, the synthesis of 2D perovskite colloidal nanoparticles (NPs) with high PLQY has appealed widespread focus [18][19][20]. 2D perovskite (n = 1 − 6) QDs with 1-butylammonium as a long organic cation and an average size of 10 nm are synthesized for Br and I halides.…”

First-principles study on photovoltaic properties of 2D Cs2PbI4-black phosphorus heterojunctions

“…Currently, many theoretical studies about 2D perovskite have been carried out. For instance, Dong et al [14] theoretically investigated the effects of mixed cations (Cs + and Rb+) and metal ions (Ge 2+ and Pb 2+ ) of (RNH 3 ) 2 (MA) n−1 B n X 3n+1 (n = 3) on the solar harvesting to electricity efficiency, demonstrating tuning appropriate composition ratio can improve efficiency and stability. Ding et al [15] reported that optical absorption and transport property of single-layer 2D perovskite Cs 2 PbI 4 are strongly depend on the layers n. Additionally, Bala et al [16] calculated electronic structure of multilayered 2D perovskite Cs n+1 Sn n−x I 3n+1 , and results reveal that band gaps, thermal stability and optical property of multilayered 2D perovskite vary with layer n.…”