Molecular Fingerprints in the Electronic Properties of Crystalline Organic Semiconductors: From Experiment to Theory

被引：58

作者：

Ciuchi, S. ^{[1
,2
]}

Hatch, R. C. ^{[3
]}

Hoechst, H. ^{[4
]}

Faber, C. ^{[5
,6
]}

Blase, X. ^{[5
,6
]}

Fratini, S. ^{[5
,6
]}

机构：

[1] Univ Aquila, Ist Sistemi Complessi CNR, CNISM, I-67100 Coppito, Italy

[2] Univ Aquila, Dipartimento Fis, I-67100 Coppito, Italy

[3] Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark

[4] Univ Wisconsin Madison, Ctr Synchrotron Radiat, Stoughton, WI 53589 USA

[5] Inst Neel CNRS, F-38042 Grenoble 9, France

[6] Univ Grenoble 1, F-38042 Grenoble 9, France

来源：

PHYSICAL REVIEW LETTERS | 2012年 / 108卷 / 25期

基金：

美国国家科学基金会;

关键词：

MEAN-FIELD THEORY; SMALL POLARON; TRANSPORT; TRANSISTORS;

D O I：

10.1103/PhysRevLett.108.256401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

By comparing photoemission spectroscopy with a nonperturbative dynamical mean field theory extension to many-body ab initio calculations, we show in the prominent case of pentacene crystals that an excellent agreement with experiment for the bandwidth, dispersion, and lifetime of the hole carrier bands can be achieved in organic semiconductors, provided that one properly accounts for the coupling to molecular vibrational modes and the presence of disorder. Our findings rationalize the growing experimental evidence that even the best band structure theories based on a many-body treatment of electronic interactions cannot reproduce the experimental photoemission data in this important class of materials.

引用

页数：5

共 31 条

[1] The GW method [J].

Aryasetiawan, F ;

Gunnarsson, O .

REPORTS ON PROGRESS IN PHYSICS, 1998, 61 (03) :237-312

[2] First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications [J].

Blase, X. ;

Attaccalite, C. ;

Olevano, V. .

PHYSICAL REVIEW B, 2011, 83 (11)

[3] Band Dispersion and Electronic Lifetimes in Crystalline Organic Semiconductors [J].

Ciuchi, S. ;

Fratini, S. .

PHYSICAL REVIEW LETTERS, 2011, 106 (16)

[4] Dynamical mean-field theory of the small polaron [J].

Ciuchi, S ;

dePasquale, F ;

Fratini, S ;

Feinberg, D .

PHYSICAL REVIEW B, 1997, 56 (08) :4494-4512

[5] 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

[6] Band structure measurement of organic single crystal with angle-resolved photoemission [J].

Ding, Huanjun ;

Reese, Colin ;

Maekinen, Antti J. ;

Bao, Zhenan ;

Gao, Yongli .

APPLIED PHYSICS LETTERS, 2010, 96 (22)

[7] Electron-phonon coupling in the C60 fullerene within the many-body GW approach [J].

Faber, Carina ;

Janssen, Jonathan Laflamme ;

Cote, Michel ;

Runge, E. ;

Blase, X. .

PHYSICAL REVIEW B, 2011, 84 (15)

[8] The path to ubiquitous and low-cost organic electronic appliances on plastic [J].

Forrest, SR .

NATURE, 2004, 428 (6986) :911-918

[9] Spectral properties and isotope effect in strongly interacting systems: Mott-Hubbard insulator versus polaronic semiconductor [J].

Fratini, S ;

Ciuchi, S .

PHYSICAL REVIEW B, 2005, 72 (23)

[10] Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions [J].

Georges, A ;

Kotliar, G ;

Krauth, W ;

Rozenberg, MJ .

REVIEWS OF MODERN PHYSICS, 1996, 68 (01) :13-125

← 1 2 3 4 →