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Theoretical characterization of char...

Georgia Institute of Technology.

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Theoretical characterization of charge transport in organic molecular crystals.

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Theoretical characterization of charge transport in organic molecular crystals./
作者:	Sanchez-Carrera, Roel S.
面頁冊數:	274 p.
附註:	Adviser: Jean-Luc Bredas.
Contained By:	Dissertation Abstracts International70-02B.
標題:	Chemistry, Physical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3346061
ISBN:	9781109012026

Theoretical characterization of charge transport in organic molecular crystals.
Sanchez-Carrera, Roel S.

Theoretical characterization of charge transport in organic molecular crystals. - 274 p.

Adviser: Jean-Luc Bredas.

Thesis (Ph.D.)--Georgia Institute of Technology, 2008.

The rapid growth in the interest to explore new synthetic crystalline organic semiconductors and their subsequent device characterization has revived the debate on the development of theoretical models to better understand the intrinsic charge transport mechanisms in organic materials. At the moment, several charge-transport theories for organic molecular crystals have been proposed and have observed a comparable agreement with experimental results. However, these models are limited in scope and restricted to specific ranges of microscopic parameters and temperatures. A general description that is applicable in all parameter regimes is still unavailable. The first step towards a complete understanding of the problem associated with the charge transport in organic molecular crystals includes the development of a first-principles theoretical methodology to evaluate with high accuracy the main microscopic charge-transport parameters and their respective couplings with intra- and intermolecular vibrational degrees of freedom.

ISBN: 9781109012026Subjects--Topical Terms:

560527
Chemistry, Physical.

Theoretical characterization of charge transport in organic molecular crystals.
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100 1 $a Sanchez-Carrera, Roel S. $3 1028157
245 1 0 $a Theoretical characterization of charge transport in organic molecular crystals.
300 $a 274 p.
500 $a Adviser: Jean-Luc Bredas.
500 $a Source: Dissertation Abstracts International, Volume: 70-02, Section: B, page: .
502 $a Thesis (Ph.D.)--Georgia Institute of Technology, 2008.
520 $a The rapid growth in the interest to explore new synthetic crystalline organic semiconductors and their subsequent device characterization has revived the debate on the development of theoretical models to better understand the intrinsic charge transport mechanisms in organic materials. At the moment, several charge-transport theories for organic molecular crystals have been proposed and have observed a comparable agreement with experimental results. However, these models are limited in scope and restricted to specific ranges of microscopic parameters and temperatures. A general description that is applicable in all parameter regimes is still unavailable. The first step towards a complete understanding of the problem associated with the charge transport in organic molecular crystals includes the development of a first-principles theoretical methodology to evaluate with high accuracy the main microscopic charge-transport parameters and their respective couplings with intra- and intermolecular vibrational degrees of freedom.
520 $a In this thesis, we have developed a first-principles methodology to investigate the impact of electron-phonon interactions on the charge-carrier mobilities in organic molecular crystals. Well-known organic materials such as oligoacene and oligothienoacene derivatives were studied in detail. To predict the charge-transport phenomena in organic materials, we rely on the Marcus theory of electron-transfer reactions. Within this context, the nature of the intramolecular vibronic coupling in oligoacenes was studied using an approach that combines high-resolution gas-phase photo-electron spectroscopy measurements with first-principles quantum-mechanical calculations. This further led to investigation of the electron interactions with optical phonons in oligoacene single crystals. The lattice phonon modes were computed at both density functional theory (DFT) and empirical force field levels. The low-frequency optical modes are found to play a significant role in dictating the temperature dependence of the charge-transport properties in the oligoacene crystals. A combined classical molecular dynamics and quantum-chemical study on organic molecular crystals revealed that the lattice vibrations are a key component to be taken into account when designing organic materials with improved charge mobilities.
520 $a Finally, we investigated the microscopic charge-transport parameters in the pentathienoacene, 1,4-diiodobenzene, and 2,6-diiodo-dithieno[3,2- b:2',3'-d]thiophene crystals. In the first case, a combined DFT and gas-phase ultraviolet photoelectron spectroscopy approach revealed that the intrinsic charge transport properties in the pentathienoacene crystal might be higher than that in two benchmark high-mobility organic crystals, i.e., pentacene and sexithienyl. For 1,4-diiodobenzene crystal, a detailed quantum-mechanical study of the electronic and vibrational couplings indicated that its high mobility is primarily associated with the iodine atoms. In the 2,6-diiododithieno[ 3,2-b:3',2'- d]thiophene crystal, the main source of electronic interactions were found along the pi-stacking direction. For negatively charged carriers, these two halogen-functionalized molecular crystals show a very large polaron binding energy, which suggests significantly low charge-transport mobility for electrons.
590 $a School code: 0078.
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Physics, Molecular. $3 1018648
690 $a 0494
690 $a 0609
710 2 $a Georgia Institute of Technology. $3 696730
773 0 $t Dissertation Abstracts International $g 70-02B.
790 $a 0078
790 1 0 $a Bredas, Jean-Luc, $e advisor
791 $a Ph.D.
792 $a 2008
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3346061