HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation

S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Physical Review B 88 (2013).

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Abstract
We investigate the band dispersion and relevant electronic properties of rubrene single crystals within the GW approximation. Due to the self-energy correction, the dispersion of the highest occupied molecular orbital (HOMO) band increases by 0.10 eV compared to the dispersion of the Kohn-Sham eigenvalues within the generalized gradient approximation, and the effective hole mass consequently decreases. The resulting value of 0.90 times the electron rest mass along the Γ-Y direction in the Brillouin zone is closer to experimental measurements than that obtained from density-functional theory. The enhanced bandwidth is explained in terms of the intermolecular hybridization of the HOMO(Y) wave function along the stacking direction of the molecules. Overall, our results support the bandlike interpretation of charge-carrier transport in rubrene.
Publishing Year
Journal Title
Physical Review B
Volume
88
Issue
11
Article Number
115438
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Yanagisawa S, Morikawa Y, Schindlmayr A. HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation. Physical Review B. 2013;88(11). doi:10.1103/PhysRevB.88.115438
Yanagisawa, S., Morikawa, Y., & Schindlmayr, A. (2013). HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation. Physical Review B, 88(11). https://doi.org/10.1103/PhysRevB.88.115438
@article{Yanagisawa_Morikawa_Schindlmayr_2013, title={HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation}, volume={88}, DOI={10.1103/PhysRevB.88.115438}, number={11115438}, journal={Physical Review B}, publisher={American Physical Society}, author={Yanagisawa, Susumu and Morikawa, Yoshitada and Schindlmayr, Arno}, year={2013} }
Yanagisawa, Susumu, Yoshitada Morikawa, and Arno Schindlmayr. “HOMO Band Dispersion of Crystalline Rubrene: Effects of Self-Energy Corrections within the GW Approximation.” Physical Review B 88, no. 11 (2013). https://doi.org/10.1103/PhysRevB.88.115438.
S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, “HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation,” Physical Review B, vol. 88, no. 11, 2013.
Yanagisawa, Susumu, et al. “HOMO Band Dispersion of Crystalline Rubrene: Effects of Self-Energy Corrections within the GW Approximation.” Physical Review B, vol. 88, no. 11, 115438, American Physical Society, 2013, doi:10.1103/PhysRevB.88.115438.
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HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation
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