First-principles investigation of organic photovoltaic materials C-60, C-70, [C-60]PCBM, and bis-[C-60]PCBM using a many-body G(0)W(0)-Lanczos approach Academic Article uri icon


  • 2015 American Physical Society. We present a first-principles investigation of the excited-state properties of electron acceptors in organic photovoltaics including C60, C70, [6,6]-phenyl-C61-butyric-acid-methyl-ester ([C60]PCBM), and bis-[C60]PCBM using many-body perturbation theory within the Hedin's G0W0 approximation and an efficient Lanczos approach. Calculated vertical ionization potentials (VIP) and vertical electron affinities (VEA) of C60 and C70 agree very well with experimental values measured in the gas phase. The density of states of all three molecules is also compared to photoemission and inverse photoemission spectra measured on thin films, and they exhibit a close agreement - a rigid energy-gap renormalization owing to intermolecular interactions in the thin films. In addition, it is shown that the low-lying unoccupied states of [C60]PCBM are all derived from the highest-occupied molecular orbitals and the lowest-unoccupied molecular orbitals of fullerene C60. The functional side group in [C60]PCBM introduces a slight electron transfer to the fullerene cage, resulting in small decreases of both VIP and VEA. This small change of VEA provides a solid justification for the increase of open-circuit voltage when replacing fullerene C60 with [C60]PCBM as the electron acceptor in bulk heterojunction polymer solar cells.

published proceedings


altmetric score

  • 0.25

author list (cited authors)

  • Qian, X., Umari, P., & Marzari, N.

citation count

  • 18

complete list of authors

  • Qian, Xiaofeng||Umari, Paolo||Marzari, Nicola

publication date

  • June 2015