Peierls and Holstein carrier-phonon coupling in crystalline rubrene

被引:111
作者
Girlando, Alberto [1 ]
Grisanti, Luca [1 ]
Masino, Matteo [1 ]
Bilotti, Ivano [2 ]
Brillante, Aldo [2 ]
Della Valle, Raffaele G. [2 ]
Venuti, Elisabetta [2 ]
机构
[1] Univ Parma, Dip Chim GIAF, INSTM UdR Parma, I-43124 Parma, Italy
[2] Univ Bologna, Dip Chim Fis & Inorg, INSTM UdR Bologna, I-4136 Bologna, Italy
关键词
ORGANIC SEMICONDUCTORS; CHARGE-TRANSPORT; MOLECULAR SEMICONDUCTORS; INTERMEDIATE NEGLECT; DIFFERENTIAL-OVERLAP; LATTICE-DYNAMICS; SINGLE-CRYSTAL; NAPHTHALENE; SPECTRA;
D O I
10.1103/PhysRevB.82.035208
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
A computational protocol for the calculation of local (Holstein) and nonlocal (Peierls) carrier-phonon coupling in molecular organic semiconductors is presented and applied to orthorhombic rubrene (5,6,11,12-tetraphenyltetracene). In the phonon description, the rigid molecule approximation is removed, allowing mixing of low-frequency intramolecular modes with intermolecular (lattice) phonons. Notwithstanding, a rather clear distinction remains between the low-frequency phonons, which essentially modulate the transfer integral from a molecule to another (Peierls coupling), and the high-frequency, fully intramolecular phonons, which modulate the on-site energy (Holstein coupling). The implications for the current models of mobility are shortly discussed.
引用
收藏
页数:8
相关论文
共 38 条
[1]   Probing polymorphs of organic semiconductors by lattice phonon Raman microscopy [J].
Brillante, Aldo ;
Bilotti, Ivano ;
Della Valle, Raffaele Guido ;
Venuti, Elisabetta ;
Girlando, Alberto .
CRYSTENGCOMM, 2008, 10 (08) :937-946
[2]  
Califano S., 1981, LATTICE DYNAMICS MOL
[3]   Charge transport in organic semiconductors [J].
Coropceanu, Veaceslav ;
Cornil, Jerome ;
da Silva Filho, Demetrio A. ;
Olivier, Yoann ;
Silbey, Robert ;
Bredas, Jean-Luc .
CHEMICAL REVIEWS, 2007, 107 (04) :926-952
[4]   Interaction of Charge Carriers with Lattice Vibrations in Organic Molecular Semiconductors: Naphthalene as a Case Study [J].
Coropceanu, Veaceslav ;
Sanchez-Carrera, Roel S. ;
Paramonov, Pavel ;
Day, Graeme M. ;
Bredas, Jean-Luc .
JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (11) :4679-4686
[5]   Transport properties in the rubrene crystal:: Electronic coupling and vibrational reorganization energy [J].
da Silva, DA ;
Kim, EG ;
Brédas, JL .
ADVANCED MATERIALS, 2005, 17 (08) :1072-+
[6]   Organic semiconductors: Polymorphism, phonon dynamics and carrier-phonon coupling in pentacene [J].
Della Valle, RG ;
Brillante, A ;
Farina, L ;
Venuti, E ;
Masino, M ;
Girlando, A .
MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 2004, 416 :145-154
[7]   Quasiharmonic lattice-dynamics and molecular-dynamics calculations for the Lennard-Jones solids [J].
Della Valle, RG ;
Venuti, E .
PHYSICAL REVIEW B, 1998, 58 (01) :206-212
[8]   Infrared spectroscopy on the charge accumulation layer in rubrene single crystals [J].
Fischer, Matthias ;
Dressel, Martin ;
Gompf, Bruno ;
Tripathi, Ashutosh K. ;
Pflaum, Jens .
APPLIED PHYSICS LETTERS, 2006, 89 (18)
[9]   Bandlike Motion and Mobility Saturation in Organic Molecular Semiconductors [J].
Fratini, S. ;
Ciuchi, S. .
PHYSICAL REVIEW LETTERS, 2009, 103 (26)
[10]  
Frisch M.J., 2004, GAUSSIAN03 REVISION