Dataset Information

Inverse Design of Hybrid Organic-Inorganic Perovskites with Suitable Bandgaps via Proactive Searching Progress.

ABSTRACT: Hybrid organic-inorganic perovskites (HOIPs) have shown the encouraging development in solar cells that have achieved excellent device performance. One of the most important issues has been focused on finding Pb-free candidates with suitable bandgaps, which could accelerate the commercialization of environmentally friendly HOIP-based cells. Herein, we propose a new inverse design method, proactive searching progress (PSP), to efficiently discover potential HOIPs from universal chemical space by combining machine learning (ML) techniques. Compared to the pioneering work on this topic, we carried out our ML study based on 1201 collected HOIP samples with experimental bandgaps rather than theoretical properties. On the basis of 25 selected features, a weighted voting regressor ML model was constructed to predict bandgaps of HOIPs. The model comprehensively embedded four submodels and performed the coefficient determinations of 0.95 for leaving-one-out cross-validation and 0.91 for testing set. The feature analysis revealed that the tolerance factor (t _f) below 0.971 and the new tolerance factor (τ_f) in 3.75-4.09 contributed to lower bandgaps and vice versa. By applying the PSP method, the Pb-free HOIPs with optimal bandgaps were successfully designed from a generated chemical space comprising over 8.20 × 10¹⁸ combinations, which included 733848 candidates (e.g., Cs_0.334FA_0.266MA_0.400Sn_0.769Ge_0.003Pd_0.228Br_0.164I_2.836) with an optimal bandgap of 1.34 eV for single junction solar cells, 1511073 large-bandgap candidates (e.g., Cs_0.392FA_0.016MA_0.592Cr_0.383Sr_0.347Sn_0.270Br_1.171I_1.829) for top parts in tandem solar cells (TSCs), and 20242 low-bandgap ones (e.g., MA_0.815FA_0.185Sn_0.927Ge_0.073I₃) for bottom cells in TSCs. Finally, three new HOIPs were synthesized with an average bandgap error 0.07 eV between predictions and experiments. We are convinced that the proposed PSP method and ML progress could facilitate the discovery of new promising HOIPs for photovoltaic devices with the desired properties.

SUBMITTER: Lu T

PROVIDER: S-EPMC9245129 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Similar Datasets

Project description:Hybrid organic-inorganic perovskites (HOIPs) are crystals with the structural formula ABX3, where A, B, and X are organic and inorganic ions, respectively. While known for several decades, HOIPs have only in recent years emerged as extremely promising semiconducting materials for solar energy applications. In particular, power-conversion efficiencies of HOIP-based solar cells have improved at a record speed and, after only little more than 6 years of photovoltaics research, surpassed the 20% threshold, which is an outstanding result for a solution-processable material. It is thus of fundamental importance to reveal physical and chemical phenomena that contribute to, or limit, these impressive photovoltaic efficiencies. To understand charge-transport and light-absorption properties of semiconducting materials, one often invokes a lattice of ions displaced from their static positions only by harmonic vibrations. However, a preponderance of recent studies suggests that this picture is not sufficient for HOIPs, where a variety of structurally dynamic effects, beyond small harmonic vibrations, arises already at room temperature. In this Account, we focus on these effects. First, we review structure and bonding in HOIPs and relate them to the promising charge-transport and absorption properties of these materials, in terms of favorable electronic properties. We point out that HOIPs are much "softer" mechanically, compared to other efficient solar-cell materials, and that this can result in large ionic displacements at room temperature. We therefore focus next on dynamic structural effects in HOIPs, going beyond a static band-structure picture. Specifically, we discuss pertinent experimental and theoretical findings as to phase-transition behavior and molecular/octahedral rearrangements. We then discuss atomic diffusion phenomena in HOIPs, with an emphasis on the migration of intrinsic and extrinsic ionic species. From this combined perspective, HOIPs appear as highly dynamic materials, in which structural fluctuations and long-range ionic motion have an unusually strong impact on charge-transport and optical properties. We highlight the potential implications of these effects for several intriguing phenomenological observations, ranging from scattering mechanisms and lifetimes of charge carriers to light-induced structural effects and ionic conduction.

Dataset Information

Inverse Design of Hybrid Organic-Inorganic Perovskites with Suitable Bandgaps via Proactive Searching Progress.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets