Band structure of the four pentacene polymorphs and effect on the hole mobility at low temperature

被引:153
作者
Troisi, A [1 ]
Orlandi, G [1 ]
机构
[1] Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy
关键词
D O I
10.1021/jp0457489
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The band structure of the four known polymorphs of pentacene is computed from first principles using the accurate molecular orbitals of the isolated molecule as the basis for the calculation of the crystalline orbitals. The computed bands are remarkably different for each polymorph, but their diversity can be easily rationalized using a simple analytical model that employs only three parameters. The effect of the electronic structure on the hole mobility was evaluated using a simple model based on the constant relaxation time approximation. It is found that the mobility tensor is highly anisotropic for three of the four considered polymorphs. The practical implication of this prediction on the technology of thin-film organic transistors is discussed.
引用
收藏
页码:1849 / 1856
页数:8
相关论文
共 69 条
[1]   High-performance, solution-processed organic thin film transistors from a novel pentacene precursor [J].
Afzali, A ;
Dimitrakopoulos, CD ;
Breen, TL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (30) :8812-8813
[2]   ELECTRICAL CONDUCTIVITY OF THE PERYLENE-BROMINE COMPLEX [J].
AKAMATU, H ;
INOKUCHI, H ;
MATSUNAGA, Y .
NATURE, 1954, 173 (4395) :168-169
[3]   MOLECULAR MECHANICS - THE MM3 FORCE-FIELD FOR HYDROCARBONS .1. [J].
ALLINGER, NL ;
YUH, YH ;
LII, JH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (23) :8551-8566
[4]   MOLECULAR MECHANICS (MM3) CALCULATIONS ON CONJUGATED HYDROCARBONS [J].
ALLINGER, NL ;
LI, FB ;
YAN, LQ ;
TAI, JC .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (07) :868-895
[5]  
Ashcroft N.W., 1976, Solid State Physics
[6]   Elementary steps for charge transport in DNA: thermal activation vs. tunneling [J].
Berlin, YA ;
Burin, AL ;
Ratner, MA .
CHEMICAL PHYSICS, 2002, 275 (1-3) :61-74
[7]   Organic semiconductors:: A theoretical characterization of the basic parameters governing charge transport [J].
Brédas, JL ;
Calbert, JP ;
da Silva, DA ;
Cornil, J .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2002, 99 (09) :5804-5809
[8]   Precursor route pentacene metal-insulator-semiconductor field-effect transistors [J].
Brown, AR ;
Pomp, A ;
deLeeuw, DM ;
Klaassen, DBM ;
Havinga, EE ;
Herwig, P ;
Mullen, K .
JOURNAL OF APPLIED PHYSICS, 1996, 79 (04) :2136-2138
[9]   LIGHT-EMITTING-DIODES BASED ON CONJUGATED POLYMERS [J].
BURROUGHES, JH ;
BRADLEY, DDC ;
BROWN, AR ;
MARKS, RN ;
MACKAY, K ;
FRIEND, RH ;
BURN, PL ;
HOLMES, AB .
NATURE, 1990, 347 (6293) :539-541
[10]   Three-dimensional band structure and bandlike mobility in oligoacene single crystals:: A theoretical investigation [J].
Cheng, YC ;
Silbey, RJ ;
da Silva, DA ;
Calbert, JP ;
Cornil, J ;
Brédas, JL .
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (08) :3764-3774