Orientation and Bonding of 4,4‘-Biphenyldiisocyanide

Caruso, Anthony N.; Rajesh, R.; Gallup, Gordon A; Redepenning, Jody; Dowben, Peter A.

doi:10.1021/jp037710m

Cited by 14 publications

(31 citation statements)

References 44 publications

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“…As is typical [5,11,[15][16][17][18][19], except for the lowest unoccupied molecular orbitals of RR-P3HT, there is good qualitative agreement with experiment ( Figure 1).…”

Section: Homo-lumo Gapsupporting

confidence: 76%

“…Similar semiempirical molecular orbitals calculations have recovered much of the detail observed in large molecular systems using photoemission and inverse photoemission, including reproducing with reasonable agreement the highest occupied molecular orbital (HOMO) to lowest unoccupied molecular orbital (LUMO) gap for closo-carborane molecular fi lms [15], fl uorinated polymer fi lms [16], multilayer fi lms of biphenyldiisocyanide [17], biphenyldimethyldithiol [18], and tris(8-hydroxyquinoline) aluminum (Alq3) [19]. The model calculations were undertaken on short chain length polymers (from one to 16 repeat units) that were hydrogen terminated to prevent excessive folding as is typical of such calculations [5].…”

Section: Modelingmentioning

confidence: 67%

“…The difference between orbital energies for RR-P3HT obtained in theory (referenced to the vacuum level) and the experimental binding energies with respect to the Fermi level, obtained for RR-P3HT from the photoemission spectra is about 5.3 eV. This value is typical in comparing the calculated spectra with other conducting polymers [5,15] and molecular adsorbates [11,[16][17][18].…”

Section: Modelingmentioning

confidence: 78%

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Defect contributions to conductivity in poly(3‐hexylthiophene)?

Caruso

Feng

Losovyj

et al. 2006

Physica Status Solidi (b)

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We fi nd evidence for a gradual change in the electronic properties of spin coated poly(3-hexylthiophene) thin fi lms with temperature. The conduction properties appears to be mediated by hopping conduction dominated by a low density of defects states within the highest occupied molecular orbital to lowest unoc cupied molecular orbital gap, not by a change in band gap. The photoemission and transport measure ments indicate a loss of charge mobility or carrier concentration occurs with decreasing temperature, while the molecular confi guration (through chain conjugation) also changes with temperature. The defects states identifi ed by photoemission (-1.7 eV) as well as others contributing to the transport properties are believed to be very heterogeneous along the polymer backbone.

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“…As is typical [5,11,[15][16][17][18][19], except for the lowest unoccupied molecular orbitals of RR-P3HT, there is good qualitative agreement with experiment ( Figure 1).…”

Section: Homo-lumo Gapsupporting

confidence: 76%

Section: Modelingmentioning

confidence: 67%

Section: Modelingmentioning

confidence: 78%

See 1 more Smart Citation

Defect contributions to conductivity in poly(3‐hexylthiophene)?

Caruso

Feng

Losovyj

et al. 2006

Physica Status Solidi (b)

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“…19,20 Similar semiempirical molecular orbitals calculations have recovered much of the detail observed in large molecular systems using photoemission and inverse photoemission, including reproducing, with reasonable agreement, the highest occupied molecular orbital (HOMO) to lowest unoccupied molecular orbital (LUMO) gap for closo-carborane molecular films, 21 fluorinated polymer films, 22 multilayer films of biphenyldiisocyanide, 23 biphenyldimethyldithiol, 24 and tris(8-hydroxyquinoline) aluminum (Alq 3 ). 25 Hydrogen terminated (to prevent excessive folding) short chain length (from 1 to 16 repeat units for P3HT and 1 unit for PEDOT) polymers were used for our simplistic model calculations, as has been done elsewhere.…”

Section: Experimental and Theoretical Detailsmentioning

confidence: 81%

Photohole Screening Effects in Polythiophenes with Pendant Groups

et al. 2005

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We compare two mechanisms that dominate the temperature-dependent changes in electronic structure for poly(3-hexylthiophene-2,5 diyl) (P3HT). Structural changes in the relative orientation and configuration of the aromatic ring backbone are observed to occur over a wide range in temperature and affect the local final state screening in photoemission. There are also changes in conductivity and carrier concentration at lower temperatures leading to altered long-range intramolecular screening of photoholes and final state effects that affect excitation spectroscopies including photoemission. For polyethylenedioxythiophene (PEDOT), temperature-dependent changes in the structure and configuration of the polymer backbone are not as significant, although temperature-dependent final state effects are observed.

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“…The applicability of such simple semi-empirical molecular orbitals calculations to large molecular systems is well established [2,3,[22][23][24][25][26][27]. The model calculations were undertaken on short chain length (10 repeat units) that was hydrogen-terminated to prevent excessive folding as is typical of such calculations [2,3,14,24].…”

Section: Experimental and Theoretical Detailsmentioning

confidence: 99%

Identification of the possible defect states in poly(3‐hexylthiophene) thin films

Feng

Caruso

Losovyj

et al. 2007

Polymer Engineering & Sci

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The possible origins of a low density of defect states within the highest occupied molecular orbital to lowest unoccupied molecular orbital gap are suggested for regioregular poly(3‐hexylthiophene). A number of “chemical” defects, impurities, and structural defects could contribute to features in photoemission for regioregular poly(3‐hexylthiophene), observed within the highest occupied molecular orbital to lowest unoccupied molecular orbital gap of regioregular poly(3‐hexylthiophene). POLYM. ENG. SCI., 47:1359–1364, 2007. © 2007 Society of Plastics Engineers

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Orientation and Bonding of 4,4‘-Biphenyldiisocyanide

Cited by 14 publications

References 44 publications

Defect contributions to conductivity in poly(3‐hexylthiophene)?

Defect contributions to conductivity in poly(3‐hexylthiophene)?

Photohole Screening Effects in Polythiophenes with Pendant Groups

Identification of the possible defect states in poly(3‐hexylthiophene) thin films

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