Quantum Simulations of Charge Separation at a Model Donor-Acceptor Interface: Role of Delocalization and Local Packing

Figure 2

The dominant adiabatic states from simulations A (c, d) and B (a, b) as shown in Figure 1 The red and blue numbers denote the electron/hole density as a percent on the indicated molecule. The states correspond to the -axis in Figure 3. The four snapshots shown represent typical states for our systems. (a, b) from left to right present an exciton located on the PCBM molecule and a charge-transfer state. (c, d) from left to right show a charge-separated state and a partly delocalized state.

(a)

(b)

(c)

(d)