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An extended Tolerance Factor approach for organic-inorganic perovskites.

ABSTRACT: Goldschmidt's concept of ionic Tolerance Factors was recently shown to be a valuable guideline for the preparation of new compounds within the field of organic-inorganic perovskites. Here, we extend this approach and calculate Tolerance Factors for over 2500 amine-metal-anion permutations of the periodic table. The results suggest the potential existence of more than 600 undiscovered hybrid perovskites including alkaline earth metal and lanthanide based materials.

SUBMITTER: Kieslich G

PROVIDER: S-EPMC5492664 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature

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An extended Tolerance Factor approach for organic-inorganic perovskites.

Kieslich Gregor G Sun Shijing S Cheetham Anthony K AK

Chemical science 20150414 6

Goldschmidt's concept of ionic Tolerance Factors was recently shown to be a valuable guideline for the preparation of new compounds within the field of organic-inorganic perovskites. Here, we extend this approach and calculate Tolerance Factors for over 2500 amine-metal-anion permutations of the periodic table. The results suggest the potential existence of more than 600 undiscovered hybrid perovskites including alkaline earth metal and lanthanide based materials. ...[more]

PMID: 28706705

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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.

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An extended Tolerance Factor approach for organic-inorganic perovskites.

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An extended Tolerance Factor approach for organic-inorganic perovskites.

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