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We combine a GW approach and ab initio Molecular Dynamics (AIMD) simulationsto study the impact of thermal effects on transport gap in solid pentacene(C22H14). The dynamic disorder induced by thermal fluctuations is simulated byAIMD, providing the ensemble-averaged density of states (DOS) near the bandgap. The GW corrected DOS, averaged over hundreds of snapshots from AIMDsimulation containing disordered structures indicates that the edge-to-edgetransport gap is 2.1+/-0.04 eV, reduced by ~0.1 eV in contrast to the static 0K GW calculation. The peak-to-peak gap is found to be 2.7eV in excellentagreement with experiment after corrections for the surface and theFrank-Condon effects and providing fully ab initio agreement with experimentwhere previous theory required ad hoc Gaussian broadening and temperaturecorrections.

Exploring the Influence of Dynamic Disorder on Transport Gap in Solid Pentacene