Anisotropy of the mobility of pentacene from frustration

被引:115
作者
de Wijs, GA
Mattheus, CC
de Groot, RA
Palstra, TTM
机构
[1] Univ Groningen, Ctr Mat Sci, Chem Phys Lab, NL-9747 AG Groningen, Netherlands
[2] FOM, Inst Condensed Matter, NL-6525 ED Nijmegen, Netherlands
关键词
pentacene; bandstructure; effective mass; anisotropy; mobility;
D O I
10.1016/S0379-6779(03)00020-1
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The bandstructure of pentacene is calculated using first-principles density functional theory. A large anisotropy of the hole and electron effective masses within the molecular planes is found. The band dispersion of the HOMO and the LUMO is analyzed with the help of a tight-binding (TB) fit. The anisotropy is shown to be intimately related to the herringbone structure. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:109 / 114
页数:6
相关论文
共 26 条
[11]   Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186
[12]   ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].
KRESSE, G ;
HAFNER, J .
PHYSICAL REVIEW B, 1993, 47 (01) :558-561
[13]   From ultrasoft pseudopotentials to the projector augmented-wave method [J].
Kresse, G ;
Joubert, D .
PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775
[14]   Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50
[15]   Physical vapor growth of organic semiconductors [J].
Laudise, RA ;
Kloc, C ;
Simpkins, PG ;
Siegrist, T .
JOURNAL OF CRYSTAL GROWTH, 1998, 187 (3-4) :449-454
[16]   Pentacene-based organic thin-film transistors [J].
Lin, YY ;
Gundlach, DJ ;
Nelson, SF ;
Jackson, TN .
IEEE TRANSACTIONS ON ELECTRON DEVICES, 1997, 44 (08) :1325-1331
[17]   A 2:1 cocrystal of 6,13-dihydropentacene and pentacene [J].
Mattheus, CC ;
Baas, J ;
Meetsma, A ;
de Boer, JL ;
Kloc, C ;
Siegrist, T ;
Palstra, TTM .
ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2002, 58 :O1229-O1231
[18]   Polymorphism in pentacene [J].
Mattheus, CC ;
Dros, AB ;
Baas, J ;
Meetsma, A ;
de Boer, JL ;
Palstra, TTM .
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, 2001, 57 (08) :939-941
[19]  
MATTHEUS CC, IN PRESS SYNTH MET
[20]   SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].
CHADI, DJ .
PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747