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A series of bowl-shaped dicyclopenta perylene (DCPP) derivatives have beentheoretically constructed by indeno-substitution at the peri-positions of DCPP,and suitably functionalizing with aza-, fluoride and imide-groups to enhancethe electron transport behavior in the materials. To further ensure thesolubility and stability of these organic compounds, we incorporatedtriethylsilylethynyl (TES) groups in the designed structures. The factors suchas degree of aromaticity, electronic structure, molecular packing motif,intermolecular charge coupling, and charge transfer rate are essential indetermining the charge transporting ability. The low-lying LUMO-levels (< -4.0eV) and high electron affinities (> 3.0 eV) of a few DCPPs ensure efficientelectron injection from the metal electrodes. These molecules are arranged inbowl-in-bowl columnar packing, which is suitable for facilitating theintermolecular charge transport in the crystal. As a result, we observedenhanced hole-transport behavior in DCPP-9 ({\mu}h = 6.296 cm2V-1s-1), electrontransport in DCPP-TES-6 ({\mu}e = 0.142 cm2V-1s-1) and ambipolar nature ofDCPP-12 and DCPP-TES-12. The DCPP-derivatives are also optically active in theUV-visible region, which is confirmed from the TD-DFT analysis. Inspired fromtheir non-centrosymmetric molecular geometry and optical activity, we alsoinvestigated their non-linear optical (NLO) responses, which may pave their waytowards applications in photonics and optoelectronics.

Tuning from unipolar (p-type or n-type) to ambipolar charge transport efficiency in bowl-shaped perylene-derivatives: a DFT study