7 First-Principles Investigations of Electronically …
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119. Yamamoto, M., Nakayama, Y., Uragami, Y., Kinjo, H., Mizuno, Y., Mase, K., Koswattage,
K.R., Ishii, H.: Electronic structures of a well-defined organic hetero-interface: C60 on
pentacene single crystal. E-J. Surf. Sci. Nanotechnol. 13, 59–64 (2015)
120. Yanai, T., Tew, D.P., Handy, N.C.: A new hybrid exchange-correlation functional using the
coulomb-attenuating method (cam-b3lyp). Chem. Phys. Lett. 393(1–3), 51–57 (2004)
121. Yang, B., Yi, Y., Zhang, C.R., Aziz, S.G., Coropceanu, V., Brédas, J.L.: Impact of electron
delocalization on the nature of the charge-transfer states in model pentacene/c60 interfaces:
A density functional theory study. J. Phys. Chem. C 118(48), 27648–27656 (2014)
122. Yao, J., Kirchartz, T., Vezie, M.S., Faist, M.A., Gong, W., He, Z., Wu, H., Troughton, J.,
Watson, T., Bryant, D., Nelson, J.: Quantifying losses in open-circuit voltage in solutionprocessable solar cells. Phys. Rev. Appl. 4, 014020 (2015)
123. Yoshida, H., Yamada, K., Tsutsumi, J., Sato, N.: Complete description of ionization energy
and electron affinity in organic solids: Determining contributions from electronic polarization,
energy band dispersion, and molecular orientation. Phys. Rev. B 92(7), 075145 (2015)
124. Zheng, Z., Brédas, J.L., Coropceanu, V.: Description of the charge transfer states at the
pentacene/c60 interface: Combining range-separated hybrid functionals with the polarizable
continuum model. J. Phys. Chem. Lett. 7(13), 2616–2621 (2016)
125. Zheng, Z., Tummala, N.R., Fu, Y.T., Coropceanu, V., Brédas, J.L.: Chargetransferstates in
organic solar cells: Understanding the impact of polarization, delocalization, and disorder.
ACS Appl. Mater. Inter. 9(21), 18095–18102 (2017)
193
119. Yamamoto, M., Nakayama, Y., Uragami, Y., Kinjo, H., Mizuno, Y., Mase, K., Koswattage,
K.R., Ishii, H.: Electronic structures of a well-defined organic hetero-interface: C60 on
pentacene single crystal. E-J. Surf. Sci. Nanotechnol. 13, 59–64 (2015)
120. Yanai, T., Tew, D.P., Handy, N.C.: A new hybrid exchange-correlation functional using the
coulomb-attenuating method (cam-b3lyp). Chem. Phys. Lett. 393(1–3), 51–57 (2004)
121. Yang, B., Yi, Y., Zhang, C.R., Aziz, S.G., Coropceanu, V., Brédas, J.L.: Impact of electron
delocalization on the nature of the charge-transfer states in model pentacene/c60 interfaces:
A density functional theory study. J. Phys. Chem. C 118(48), 27648–27656 (2014)
122. Yao, J., Kirchartz, T., Vezie, M.S., Faist, M.A., Gong, W., He, Z., Wu, H., Troughton, J.,
Watson, T., Bryant, D., Nelson, J.: Quantifying losses in open-circuit voltage in solutionprocessable solar cells. Phys. Rev. Appl. 4, 014020 (2015)
123. Yoshida, H., Yamada, K., Tsutsumi, J., Sato, N.: Complete description of ionization energy
and electron affinity in organic solids: Determining contributions from electronic polarization,
energy band dispersion, and molecular orientation. Phys. Rev. B 92(7), 075145 (2015)
124. Zheng, Z., Brédas, J.L., Coropceanu, V.: Description of the charge transfer states at the
pentacene/c60 interface: Combining range-separated hybrid functionals with the polarizable
continuum model. J. Phys. Chem. Lett. 7(13), 2616–2621 (2016)
125. Zheng, Z., Tummala, N.R., Fu, Y.T., Coropceanu, V., Brédas, J.L.: Chargetransferstates in
organic solar cells: Understanding the impact of polarization, delocalization, and disorder.
ACS Appl. Mater. Inter. 9(21), 18095–18102 (2017)