[16p-E502-1~9] 12.4 Organic light-emitting devices and organic transistors

[16p-E502-4] Analysis of Structural Origin in Organic Charge-Transfer Complexes
Towards Developing N-type Organic Semiconductors

〇Seiji Tsuzuki¹, Ryota Ono¹, Satoru Inoue¹, Satoshi Matsuoka¹, Tatsuo Hasegawa¹ (1.Dept. Appl. Phys. Univ. Tokyo)

Keywords:Charge-transfer complex, Intermolecular interactions, dispersion corrected DFT calculations

The origin of charge-transfer (CT) complex formation by electron donor and acceptor molecules is investigated using dispersion corrected DFT calculations for TTF−CA and BTBT−TCNQ. We find that the primary source of attraction between the molecules is dispersion force, while orbital−orbital interaction is always repulsive. We demonstrate that a directional feature of the latter becomes crucial through the coupling with attractive dispersion force in determining the intermolecular arrangements of actual CT crystals.