Fig. 1: Molecular and single-crystal structures, and wavefunction distribution of Y6. | Nature Communications

Fig. 1: Molecular and single-crystal structures, and wavefunction distribution of Y6.

From: Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells

Fig. 1

a–e Molecular structure of Y6 (a). b Molecular pairs in the Y6 single crystal. c Top and d side views of the extended-crystal structure (the blue column is the stack of end groups in the b direction, the pink column is the stack of end groups in the c direction, and the green one is a molecular packing pair of D–A′ fragment). e Calculated valence band maximum (VBM) for hole (left) and conduction band minimum (CBM) for electron (right) wavefunctions at the Γ point (center of the Brillouin zone) in the Y6 single crystal.

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