Electronic structure of polysilanes: influence of substitution and conformation

E. Orti; R. Crespo; M. C. Piqueras; F. Tomas; J. L. Bredas

doi:10.1016/0379-6779(93)90760-T

Electronic structure of polysilanes: influence of substitution and conformation

E. Orti
, R. Crespo
, M. C. Piqueras
, F. Tomas
, J. L. Bredas

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The valence effective Hamiltonian (VEH) quantum-chemical approach is used to investigate the electronic properties of polysilane. The valence band structure calculated for this fully saturated polymer is analyzed in terms of orbital contributions and compared to that of the closely related carbon polymer, polyethylene. The effects of alkyl substitution and silicon backbone conformation are studied by elucidating the modifications that these structural changes induce on the electronic valence band structure of all-trans unsubstituted polysilane. The VEH results predict a decrease of the band gap upon alkyl substitution and on going from helical to all-trans conformations.

Original language	English (US)
Pages (from-to)	4419-4424
Number of pages	6
Journal	Synthetic Metals
Volume	57
Issue number	2-3
DOIs	https://doi.org/10.1016/0379-6779(93)90760-T
State	Published - Apr 19 1993
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/0379-6779(93)90760-T

Cite this

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title = "Electronic structure of polysilanes: influence of substitution and conformation",

abstract = "The valence effective Hamiltonian (VEH) quantum-chemical approach is used to investigate the electronic properties of polysilane. The valence band structure calculated for this fully saturated polymer is analyzed in terms of orbital contributions and compared to that of the closely related carbon polymer, polyethylene. The effects of alkyl substitution and silicon backbone conformation are studied by elucidating the modifications that these structural changes induce on the electronic valence band structure of all-trans unsubstituted polysilane. The VEH results predict a decrease of the band gap upon alkyl substitution and on going from helical to all-trans conformations.",

author = "E. Orti and R. Crespo and Piqueras, \{M. C.\} and F. Tomas and Bredas, \{J. L.\}",

note = "Funding Information: ACKNOWLEDGEMENTS We thank the Servei d'Inform\textasciitilde{}tica de la Universitat de Valencia for the use of their computing facilities. M.C.P. and R.C. are grateful to the Ministerio de Educacidn y Ciencia of Spain for a Doctoral Grant. This work has been supported by the Generalitat Valenciana and the DGYCIT Projects PS88-0112 and OP90-0042.",

year = "1993",

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doi = "10.1016/0379-6779(93)90760-T",

language = "English (US)",

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pages = "4419--4424",

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TY - JOUR

T1 - Electronic structure of polysilanes

T2 - influence of substitution and conformation

AU - Orti, E.

AU - Crespo, R.

AU - Piqueras, M. C.

AU - Tomas, F.

AU - Bredas, J. L.

N1 - Funding Information: ACKNOWLEDGEMENTS We thank the Servei d'Inform~tica de la Universitat de Valencia for the use of their computing facilities. M.C.P. and R.C. are grateful to the Ministerio de Educacidn y Ciencia of Spain for a Doctoral Grant. This work has been supported by the Generalitat Valenciana and the DGYCIT Projects PS88-0112 and OP90-0042.

PY - 1993/4/19

Y1 - 1993/4/19

N2 - The valence effective Hamiltonian (VEH) quantum-chemical approach is used to investigate the electronic properties of polysilane. The valence band structure calculated for this fully saturated polymer is analyzed in terms of orbital contributions and compared to that of the closely related carbon polymer, polyethylene. The effects of alkyl substitution and silicon backbone conformation are studied by elucidating the modifications that these structural changes induce on the electronic valence band structure of all-trans unsubstituted polysilane. The VEH results predict a decrease of the band gap upon alkyl substitution and on going from helical to all-trans conformations.

AB - The valence effective Hamiltonian (VEH) quantum-chemical approach is used to investigate the electronic properties of polysilane. The valence band structure calculated for this fully saturated polymer is analyzed in terms of orbital contributions and compared to that of the closely related carbon polymer, polyethylene. The effects of alkyl substitution and silicon backbone conformation are studied by elucidating the modifications that these structural changes induce on the electronic valence band structure of all-trans unsubstituted polysilane. The VEH results predict a decrease of the band gap upon alkyl substitution and on going from helical to all-trans conformations.

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U2 - 10.1016/0379-6779(93)90760-T

DO - 10.1016/0379-6779(93)90760-T

M3 - Article

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SN - 0379-6779

VL - 57

SP - 4419

EP - 4424

JO - Synthetic Metals

JF - Synthetic Metals

IS - 2-3

ER -

Electronic structure of polysilanes: influence of substitution and conformation

Abstract

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