Abstract
Alkylated tetracenes offer an attractive route towards flexible columnar organic electronics applications with unprecedented hole mobilities and robust charge transfer mechanisms.
Highlights
One of the central challenges in the field of organic electronics is the discovery or design of materials with high charge mobility
The key assumptions of the FOB-surface hopping (SH) methodology are that the full many-body electronic wavefunction can be replaced by a one-particle wavefunction for the excess charge carrier, with the latter expressed in a quasi-diabatic basis made up of orthogonalized fragment molecular orbitals (FMO), and that electronnuclei dynamics are approximated by a mixed quantum-classical scheme, with explicit treatment of diagonal and off-diagonal electron–phonon coupling.[46,47,48]
The calculated dimeric analytic overlap method (AOM) charge transfer integrals (CTI) on configurations extracted from molecular dynamics (MD) trajectories along the potential charge transfer pathways in the crystals for all systems under study are plotted in Fig. 2, together with the l/2 thresholds
Summary
One of the central challenges in the field of organic electronics is the discovery or design of materials with high charge mobility. It is currently established that efficient charge migration in organic materials formed by 2D conductive layers is facilitated by low thermal disorder, the isotropy of electronic couplings within their conductive planes, and high charge transport dimensionality.[13,14,15] soluble columnar materials manifesting charge transfer in only one dimension still exhibit appealing properties, such as self-healing capabilities, directed anisotropy in energy and charge migration, low band gap and reorganization energy values, high charge mobility even in the presence of water or oxygen, and large quantum yield of fluorescence and exciton diffusion length.[13,16,17] In the case of semiconducting columnar materials, the bar was set by hexabenzocoronene derivatives, with a charge mobility of 1 cm[2] VÀ1 sÀ1.18 Painstaking efforts to exceed this limit have resulted in novel columnar materials such as pyrene[19] and phthalocyanine derivatives,[1,20] yet still being unable to exhibit charge mobilities higher than 10 cm[2] VÀ1 sÀ1
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