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Theoretical studies of optics and ch...

Hutchison, Geoffrey Rogers.

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Theoretical studies of optics and charge transport in organic conducting oligomers and polymers: Rational design of improved transparent and conducting polymers.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Theoretical studies of optics and charge transport in organic conducting oligomers and polymers: Rational design of improved transparent and conducting polymers./
Author:	Hutchison, Geoffrey Rogers.
Description:	295 p.
Notes:	Source: Dissertation Abstracts International, Volume: 65-05, Section: B, page: 2430.
Contained By:	Dissertation Abstracts International65-05B.
Subject:	Chemistry, Physical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3132541
ISBN:	0496797816

Theoretical studies of optics and charge transport in organic conducting oligomers and polymers: Rational design of improved transparent and conducting polymers.
Hutchison, Geoffrey Rogers.

Theoretical studies of optics and charge transport in organic conducting oligomers and polymers: Rational design of improved transparent and conducting polymers. - 295 p.

Source: Dissertation Abstracts International, Volume: 65-05, Section: B, page: 2430.

Thesis (Ph.D.)--Northwestern University, 2004.

Theoretical studies on a variety of oligo- and polyheterocycles elucidate their optical and charge transport properties, suggesting new, improved transparent conductive polymers. First-principles calculations provide accurate methodologies for predicting both optical band gaps of neutral and cationic oligomers and intrinsic charge transfer rates. Multidimensional analysis reveals important motifs in chemical tailorability of oligoheterocycle optical and charge transport properties. The results suggest new directions for design of novel materials.

ISBN: 0496797816Subjects--Topical Terms:

560527
Chemistry, Physical.

Theoretical studies of optics and charge transport in organic conducting oligomers and polymers: Rational design of improved transparent and conducting polymers.
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008 130614s2004 eng d
020 $a 0496797816
035 $a (UnM)AAI3132541
035 $a AAI3132541
040 $a UnM $c UnM
100 1 $a Hutchison, Geoffrey Rogers. $3 1935775
245 1 0 $a Theoretical studies of optics and charge transport in organic conducting oligomers and polymers: Rational design of improved transparent and conducting polymers.
300 $a 295 p.
500 $a Source: Dissertation Abstracts International, Volume: 65-05, Section: B, page: 2430.
500 $a Advisers: Tobin J. Marks; Mark A. Ratner.
502 $a Thesis (Ph.D.)--Northwestern University, 2004.
520 $a Theoretical studies on a variety of oligo- and polyheterocycles elucidate their optical and charge transport properties, suggesting new, improved transparent conductive polymers. First-principles calculations provide accurate methodologies for predicting both optical band gaps of neutral and cationic oligomers and intrinsic charge transfer rates. Multidimensional analysis reveals important motifs in chemical tailorability of oligoheterocycle optical and charge transport properties. The results suggest new directions for design of novel materials.
520 $a Using both finite oligomer and infinite polymer calculations, the optical band gaps in polyheterocycles follow a modified particle-in-a-box formalism, scaling approximately as 1/N (where N is the number of monomer units) in short chains, saturating for long chains. Calculations demonstrate that band structure changes upon heteroatom substitution, (e.g., from polythiophene to polypyrrole) derive from heteroatom electron affinity. Further investigation of chemical variability in substituted oligoheterocycles using multidimensional statistics reveals the interplay between heteroatom and substituent in correlations between structure and redox/optical properties of neutral and cationic species. A linear correlation between band gaps of neutral and cationic species upon oxidation of conjugated oligomers, shows redshifts of optical absorption for most species and blueshifts for small band gap species.
520 $a Interstrand charge-transport studies focus on two contributors to hopping-style charge transfer rates: internal reorganization energy and the electronic coupling matrix element. Statistical analysis of chemical variability of reorganization energies in oligoheterocycles proves the importance of reorganization energy in determining intrinsic charge transfer rates (e.g., charge mobility in unsubstituted oligothiophenes). Computed bandwidths across several oligothiophene crystal packing motifs show similar electron and hole bandwidths, and show that well-known tilted and herringbone motifs in oligothiophenes are driven by electrostatic repulsion. Tilted stacks exhibit intrinsic charge-transfer rates smaller than cofacial stacks, but with lower packing energy. Given similar electron and hole bandwidths, a charge injection model explains substitution-modulated majority carrier changes in n- and p-type oligothiophene field-effect transistors.
590 $a School code: 0163.
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Chemistry, Polymer. $3 1018428
650 4 $a Physics, Condensed Matter. $3 1018743
690 $a 0494
690 $a 0495
690 $a 0611
710 2 0 $a Northwestern University. $3 1018161
773 0 $t Dissertation Abstracts International $g 65-05B.
790 1 0 $a Marks, Tobin J., $e advisor
790 1 0 $a Ratner, Mark A., $e advisor
790 $a 0163
791 $a Ph.D.
792 $a 2004
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3132541