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Ab Initio Study of Phosphorescence of Hetero[8]Circulenes

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1 Published in 2019 at "Russian Physics Journal"

DOI: 10.1007/s11182-019-01727-7

Abstract: Quantum chemical calculations of phosphorescence lifetime are performed for the first time by ab initio CC2 and TD-DFT methods for hetero[8]circulenes bearing Si and Ge atoms. According to the results of calculations, a lower value… read more here.

Keywords: initio study; hetero circulenes; phosphorescence; circulene ... See more keywords

Impact of molecular and packing structure on the charge-transport properties of hetero[8]circulenes

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1 Published in 2021 at "Journal of Materials Chemistry C"

DOI: 10.1039/d0tc03674a

Abstract: Hetero[8]circulenes have been shown to be potential charge transport materials in the field-effect devices. In particular, the hole mobility of the octathia[8]circulene thin-film can reach as much as 9 × 10−3 cm2 V−1 s−1 with… read more here.

Keywords: charge transport; transport properties; circulene; charge ... See more keywords