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Design, synthesis and theoretical simulations of novel spiroindane-based enamines as p-type semiconductors

Daskeviciute-Geguziene, Sarune1; Daskeviciene, Maryte1; Kantminienė, Kristina1; Jankauskas, Vygintas2; Kamarauskas, Egidijus2; Gruodis, Alytis2; Karazhanov, Smagul3; Getautis, Vytautas1

Published Mar 01, 2024 on Dryad. https://doi.org/10.5061/dryad.0rxwdbs7j

Data files

Mar 01, 2024 version files 161.04 MB

Abstract

The search for novel classes of hole transporting materials (HTMs) is a very important task in advancing the commercialization of various photovoltaic devices. Meeting specific requirements, such as thermal stability, appropriate energy levels, and charge-carrier mobility, is essential for determining the suitability of an HTM for a given application. In this work, two spirobisindane-based compounds, bearing terminating hole transporting enamine units, were strategically designed and synthesized using commercially available starting materials. The isolated compounds exhibit sufficient thermal stability and are amorphous with high glass-transition temperatures (>150⁰C), minimising the risk of direct layer crystallization. V1476 stands out with the highest zero-field hole-drift mobility, approaching 1×10-5 cm2Vs-1. To assess the compatibility of the HOMO energy levels of the spirobisindane-based HTMs in solar cells, the solid-state ionization potential (Ip) was measured by the electron photoemission in air of the thin-film method. The favourable morphological properties, energy levels, and hole mobility in combination with a simple synthesis make V1476 and related compounds promising materials for HTM applications in antimony-based SCs and triple-cation-based perovskite SCs.