2:30 PM - 2:45 PM
[16p-E502-4] Analysis of Structural Origin in Organic Charge-Transfer Complexes
Towards Developing N-type Organic Semiconductors
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.