Theoretical characterization of hole mobility in BTBPD

(E)-5,5′-Bis(5-(benzo[b]thiophen-2-yl)thiophen-2-yl)-1,1′-bis(2-ethylhexyl)-[3,3′-bipyrrolylidene]-2,2′(1H,1′H)-dione (BTBPD) has been reported by Zhang and co-workers. To further understand the charge-transporting nature of BTBPD, the density-functional theory (DFT) and the Marcus charge transfer theory were performed. The character of the frontier molecular orbitals, reorganization energies and transfer integrals in different directions were considered in details. The results revealed that the BTBPD has high hole transport efficiency (μ = 0.29 cm2 V−1 s−1). The intermolecular π–π interaction and S⋯S interaction provide the holes transport channels.

BTBPD exhibits high hole transport efficiency and the intermolecular π–π interaction and S⋯S interaction provide the holes transport channels.Figure optionsDownload as PowerPoint slide