Organic semiconductors: Polymorphism, phonon dynamics and carrier-phonon coupling in pentacene

被引:23
作者
Della Valle, RG
Brillante, A
Farina, L
Venuti, E
Masino, M
Girlando, A [1 ]
机构
[1] Univ Parma, Dip Chimm GIAF, I-43100 Parma, Italy
[2] Univ Parma, INSTM UdR Parma, I-43100 Parma, Italy
[3] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy
[4] Univ Bologna, INSTM UdR Bologna, I-40136 Bologna, Italy
关键词
D O I
10.1080/15421400490478542
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The crystal structure and phonon dynamics of pentacene is computed with the Quasi Harmonic Lattice Dynamics (QHLD) method, based on atom-atom potential. We show that two crystalline phases of pentacene exist, rather similar in thermodynamic stability and in molecular density. The two phases can be easily distinguished by Raman spectroscopy in the 10 - 100 cm(-1) spectral region. We have not found any temperature induced phase transition, whereas a sluggish phase change to the denser phase is induced by pressure. The bandwidths of the two phases are slightly different. The charge carrier coupling to low-frequency phonons is calculated.
引用
收藏
页码:145 / 154
页数:10
相关论文
共 22 条
  • [1] Raman phonon spectra of pentacene polymorphs
    Brillante, A
    Della Valle, RG
    Farina, L
    Girlando, A
    Masino, M
    Venuti, E
    [J]. CHEMICAL PHYSICS LETTERS, 2002, 357 (1-2) : 32 - 36
  • [2] CRYSTAL STRUCTURE OF HEXACENE, AND A REVISION OF CRYSTALLOGRAPHIC DATA FOR TETRACENE AND PENTACENE
    CAMPBELL, RB
    TROTTER, J
    MONTEATH.J
    [J]. ACTA CRYSTALLOGRAPHICA, 1962, 15 (03): : 289 - &
  • [3] Three-dimensional band structure and bandlike mobility in oligoacene single crystals:: A theoretical investigation
    Cheng, YC
    Silbey, RJ
    da Silva, DA
    Calbert, JP
    Cornil, J
    Brédas, JL
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (08) : 3764 - 3774
  • [4] Hole- and electron-vibrational couplings in oligoacene crystals:: Intramolecular contributions -: art. no. 275503
    Coropceanu, V
    Malagoli, M
    da Silva, DA
    Gruhn, NE
    Bill, TG
    Brédas, JL
    [J]. PHYSICAL REVIEW LETTERS, 2002, 89 (27) : 275503 - 275503
  • [5] Inherent structures of crystalline pentacene
    Della Valle, RG
    Venuti, E
    Brillante, A
    Girlando, A
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (02) : 807 - 815
  • [6] Quasiharmonic lattice-dynamics and molecular-dynamics calculations for the Lennard-Jones solids
    Della Valle, RG
    Venuti, E
    [J]. PHYSICAL REVIEW B, 1998, 58 (01) : 206 - 212
  • [7] DELLAVALLE RG, J PHYS CHEM B, V108, P1822
  • [8] Organic thin-film transistors: A review of recent advances
    Dimitrakopoulos, CD
    Mascaro, DJ
    [J]. IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 2001, 45 (01) : 11 - 27
  • [9] Pressure-induced phase transition in pentacene
    Farina, L
    Brillante, A
    Della Valle, RG
    Venuti, E
    Amboage, M
    Syassen, K
    [J]. CHEMICAL PHYSICS LETTERS, 2003, 375 (5-6) : 490 - 494
  • [10] FARINA L, HIGH PRESS RES, V23, P349