128
S. Yanagisawa and I. Hamada
96. W. Luo, S. Ismail-Beigi, M.L. Cohen, S.G. Louie, Quasiparticle band structure of zns and
znse. Phys. Rev. B 66, 195215 (2002)
97. W. Setyawan, S. Curtarolo, High-throughput electronic band structure calculations: challenges and tools. Comput. Mater. Sci. 49, 299 (2010)
98. S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Homo band dispersion of crystalline rubrene:
effects of self-energy corrections within the GW approximation. Phys. Rev. B 88, 115438
(2013)
99. S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Theoretical investigation of the band structure
of picene single crystals within the GW approximation. Jpn. J. Appl. Phys. 53, 05FY02 (2014)
100. E.L. Shirley, Many-body effects on bandwidths in ionic, noble gas, and molecular solids.
Phys. Rev. B 58, 9579 (1998)
101. E. Kwon, H. Oikawa, H. Kasai, H. Nakanishi, A fabrication method of organic nanocrystals
using stabilizer-free emulsion. Cryst. Growth Des. 7(4), 600 (2007)
102. N. Ueno, S. Kera, Electron spectroscopy of functional organic thin films: deep insights into
valence electronic structure in relation to charge transport property. Prog. Surf. Sci. 83(10–
12), 490 (2008)
103. S. Ciuchi, R.C. Hatch, H. Höchst, C. Faber, X. Blase, S. Fratini, Molecular fingerprints in the
electronic properties of crystalline organic semiconductors: from experiments to theory. Phys.
Rev. Lett. 108, 256401 (2012)
104. K.H. Frank, P. Yannoulis, R. Dudde, E.E. Koch, Unoccupied molecular orbitals of aromatic
hydrocarbons adsorbed on ag(111). J. Chem. Phys. 89(12), 7569 (1988). https://doi.org/10.
1063/1.455720
105. Y. Li, V. Coropceanu, J.L. Brédas, Thermal narrowing of the electronic bandwidths in organic
molecular semiconductors: impact of the crystal thermal expansion. J. Phys. Chem. Lett.
3(22), 3325 (2012). https://doi.org/10.1021/jz301575u
106. Y.C. Cheng, R.J. Silbey, D.A. da Silva Filho, J.P. Calbert, J. Cornil, J.L. Brédas, Threedimensional band structure and bandlike mobility in oligoacene single crystals: a theoretical
investigation. J. Chem. Phys. 118(8), 3764 (2003)
107. G.A. de Wijs, C.C. Mattheus, R.A. de Groot, T.T. Palstra, Anisotropy of the mobility of
pentacene from frustration. Synth. Met. 139(1), 109 (2003)
108. H. Yoshida, N. Sato, Crystallographic and electronic structures of three different polymorphs
of pentacene. Phys. Rev. B 77, 235205 (2008)
109. D.A. da Silva Filho, E.G. Kim, J.L. Brédas, Transport properties in the rubrene crystal:
electronic coupling and vibrational reorganization energy. Adv. Mater. 17, 1072 (2005)
110. S.Y. Quek, M. Kamenetska, M.L. Steigerwald, H.J. Choi, S.G. Louie, M.S. Hybertsen, J.B.
Neaton, L. Venkataraman, Mechanically controlled binary conductance switching of a singlemolecule junction. Nat. Nanotechnol. 4, 230 EP (2009). https://doi.org/10.1038/nnano.2009.
10
111. J.C. Inkson, Many-body effect at metal-semiconductor junctions. II. The self energy and band
structure distortion. J. Phys. C Solid State Phys. 6(8), 1350 (1973). http://stacks.iop.org/00223719/6/i=8/a=004
112. J.B. Neaton, M.S. Hybertsen, S.G. Louie, Renormalization of molecular electronic levels
at metal-molecule interfaces. Phys. Rev. Lett. 97, 216405 (2006). https://doi.org/10.1103/
PhysRevLett.97.216405
113. J.M. Garcia-Lastra, C. Rostgaard, A. Rubio, K.S. Thygesen, Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces. Phys. Rev. B 80(24),
245427 (2009). https://doi.org/10.1103/PhysRevB.80.245427
114. Y. Chen, I. Tamblyn, S.Y. Quek, Energy level alignment at hybridized organic–metal
interfaces: the role of many-electron effects. J. Phys. Chem. C 121(24), 13125 (2017). https://
doi.org/10.1021/acs.jpcc.7b00715
115. I. Tamblyn, P. Darancet, S.Y. Quek, S.A. Bonev, J.B. Neaton, Electronic energy level
alignment at metal-molecule interfaces with a GW approach. Phys. Rev. B 84(20), 201402
(2011). https://doi.org/10.1103/PhysRevB.84.201402
S. Yanagisawa and I. Hamada
96. W. Luo, S. Ismail-Beigi, M.L. Cohen, S.G. Louie, Quasiparticle band structure of zns and
znse. Phys. Rev. B 66, 195215 (2002)
97. W. Setyawan, S. Curtarolo, High-throughput electronic band structure calculations: challenges and tools. Comput. Mater. Sci. 49, 299 (2010)
98. S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Homo band dispersion of crystalline rubrene:
effects of self-energy corrections within the GW approximation. Phys. Rev. B 88, 115438
(2013)
99. S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Theoretical investigation of the band structure
of picene single crystals within the GW approximation. Jpn. J. Appl. Phys. 53, 05FY02 (2014)
100. E.L. Shirley, Many-body effects on bandwidths in ionic, noble gas, and molecular solids.
Phys. Rev. B 58, 9579 (1998)
101. E. Kwon, H. Oikawa, H. Kasai, H. Nakanishi, A fabrication method of organic nanocrystals
using stabilizer-free emulsion. Cryst. Growth Des. 7(4), 600 (2007)
102. N. Ueno, S. Kera, Electron spectroscopy of functional organic thin films: deep insights into
valence electronic structure in relation to charge transport property. Prog. Surf. Sci. 83(10–
12), 490 (2008)
103. S. Ciuchi, R.C. Hatch, H. Höchst, C. Faber, X. Blase, S. Fratini, Molecular fingerprints in the
electronic properties of crystalline organic semiconductors: from experiments to theory. Phys.
Rev. Lett. 108, 256401 (2012)
104. K.H. Frank, P. Yannoulis, R. Dudde, E.E. Koch, Unoccupied molecular orbitals of aromatic
hydrocarbons adsorbed on ag(111). J. Chem. Phys. 89(12), 7569 (1988). https://doi.org/10.
1063/1.455720
105. Y. Li, V. Coropceanu, J.L. Brédas, Thermal narrowing of the electronic bandwidths in organic
molecular semiconductors: impact of the crystal thermal expansion. J. Phys. Chem. Lett.
3(22), 3325 (2012). https://doi.org/10.1021/jz301575u
106. Y.C. Cheng, R.J. Silbey, D.A. da Silva Filho, J.P. Calbert, J. Cornil, J.L. Brédas, Threedimensional band structure and bandlike mobility in oligoacene single crystals: a theoretical
investigation. J. Chem. Phys. 118(8), 3764 (2003)
107. G.A. de Wijs, C.C. Mattheus, R.A. de Groot, T.T. Palstra, Anisotropy of the mobility of
pentacene from frustration. Synth. Met. 139(1), 109 (2003)
108. H. Yoshida, N. Sato, Crystallographic and electronic structures of three different polymorphs
of pentacene. Phys. Rev. B 77, 235205 (2008)
109. D.A. da Silva Filho, E.G. Kim, J.L. Brédas, Transport properties in the rubrene crystal:
electronic coupling and vibrational reorganization energy. Adv. Mater. 17, 1072 (2005)
110. S.Y. Quek, M. Kamenetska, M.L. Steigerwald, H.J. Choi, S.G. Louie, M.S. Hybertsen, J.B.
Neaton, L. Venkataraman, Mechanically controlled binary conductance switching of a singlemolecule junction. Nat. Nanotechnol. 4, 230 EP (2009). https://doi.org/10.1038/nnano.2009.
10
111. J.C. Inkson, Many-body effect at metal-semiconductor junctions. II. The self energy and band
structure distortion. J. Phys. C Solid State Phys. 6(8), 1350 (1973). http://stacks.iop.org/00223719/6/i=8/a=004
112. J.B. Neaton, M.S. Hybertsen, S.G. Louie, Renormalization of molecular electronic levels
at metal-molecule interfaces. Phys. Rev. Lett. 97, 216405 (2006). https://doi.org/10.1103/
PhysRevLett.97.216405
113. J.M. Garcia-Lastra, C. Rostgaard, A. Rubio, K.S. Thygesen, Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces. Phys. Rev. B 80(24),
245427 (2009). https://doi.org/10.1103/PhysRevB.80.245427
114. Y. Chen, I. Tamblyn, S.Y. Quek, Energy level alignment at hybridized organic–metal
interfaces: the role of many-electron effects. J. Phys. Chem. C 121(24), 13125 (2017). https://
doi.org/10.1021/acs.jpcc.7b00715
115. I. Tamblyn, P. Darancet, S.Y. Quek, S.A. Bonev, J.B. Neaton, Electronic energy level
alignment at metal-molecule interfaces with a GW approach. Phys. Rev. B 84(20), 201402
(2011). https://doi.org/10.1103/PhysRevB.84.201402