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Theoretical study on the charge transport properties of three series dicyanomethylene quinoidal thiophene derivatives
摘要： It is very important to analyse the most advantageous connection style for quinoidal thiophene derivatives, which are used in n-type organic semiconductor transport materials. In the present work, the charge transport properties of three series of quinoidal thiophene derivatives, oligothiophene (series A), thienothiophene (series B) and benzothiophene (series C), are systematically investigated by employing the full quantum charge transfer theory combined with kinetic Monte-Carlo simulation. The single crystal structures of the molecules we constructed were predicted using the USPEX program combined with density functional theory (DFT) and considering the dispersion corrected. Our theoretical results expounded that how the different connection styles, including oligo-, thieno-, benzo- thiophene in the quinoidal thiophenes derivatives, effectively tune their electronic structures, and revealed that how their intermolecular interactions affect the molecular packing patterns and hence their charge transport properties by symmetry-adapted perturbation theory (SAPT). In the meanwhile we also elucidated the role of end-cyano groups in noncovalent interactions. Furthermore, it is clarified that the quinoidal thiophene derivatives show excellent carrier transport properties due to their optimal molecular stacking motifs and larger electronic couplings besides low energy gap. In addition, our theoretical results demonstrate that quinoidal oligothiophene derivatives (n=3~5) with more thiophene rings will have ambipolar transport properties, quinoidal thienothiophene and benzothiophene derivatives should be promising alternatives as n-type OSC. When we focused only on the electronic transport properties in the three series of molecules, quinoidal benzothiophene derivatives are slightly better than quinoidal oligothiophene and thienothiophene derivatives.
关键词： Crystal structure prediction,Dicyanomethylene quinoidal thiophene,N-type and ambipolar organic semiconductors,Charge transport property,Intermolecular interactions
更新于2025-09-19 17:15:36
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Charge transport properties in organic D-A mixed-stack complexes based on corannulene and sumanene derivatives-a theoretical study
摘要： A series of corannulene and sumanene derivatives (C-series and S-series) has been designed as organic D-A mixed-stack cocrystal complexes. The intermolecular interaction energies, frontier molecular orbitals, super-exchange electronic coupling and visualization of the orbital overlap integrals have been investigated by means of DFT method. The molecular stacking configuration in the crystal was predicted by calculating the interaction potential energy. The super-exchange mechanism has been applied to study the charge transport properties. It can be predicted that the C-series D/A complexes have potential superiority of electron transport, especially for C/C-5F. Nevertheless, the S-series D/A complexes have intrinsic electron transport weakness. Our findings can provide a better understanding of the structure-property relationship of corannulenes and sumanenes as novel D-A mixed-stack cocrystal charge-transfer systems.
关键词： charge transport property,corannulene,DFT,sumanene,D-A mixed-stack cocrystal
更新于2025-09-19 17:15:36