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Electronic Strcutre and Optical Properties of
Poly(di-n-hexylsilane) and Other Dialkyl Polysilanes
Figure. Interband transitions of polysilanes.
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W. Y.
Ching, Y.-N. Xu, R. H.
French, "First-Principles Investigation of the Optical Properties of
Poly(di-n-hexylsilane)", Physical Review B, 54, 19,
13546-50, (1996)..
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S. Loughin, R. H. French, L. K.
DeNoyer, W. -Y. Ching, Y. -N. Xu,
"Critical Point Analysis of the Interband Transition Strength of
Electrons", Journal of Physics D, 29 1740-50 (1996).
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F. M.
Schellenberg, R. L. Byer,
R. H. French, R. D. Miller, "Vacuum-ultraviolet Spectroscopy of Dialkyl
Polysilanes", Phys. Rev. B Rapid Communications, 43, 12,
10008-11, (1991).
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R. H. French, J. S. Meth, J. R. G. Thorne, R.
M. Hochstrasser, R. D. Miller, "Vacuum Ultraviolet Spectroscopy of the
Optical Properties and Electronic Structure of Seven Poly(di-alkylsilanes)" Synthetic Metals, 50, 1-3, 499-508, (1992).
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F. M. Schellenberg, R. L. Byer, R. D. Miller,
R. H. French, S. S. Kano, Y. Takahashi, Y. Shiraki, R. Ito, "Linear and
Nonlinear Optics of Substituted Polysilanes", Inorganic and
Organometallic Oligomers and Polymers, Proc. IUPAC Symp. Macromol., Edited
by J. F. Harrod, R. M. Laine, Kluwer Academic Publishers, Dordrecht and
Boston, 73-95, (1991).
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J. R. G. Thorne, R. M. Hochstrasser, J. M.
Zeigler, A. Tilgner, H. P. Trommsdorff, R. H. French, P. J. Fagan, R. D.
Miller, "Optical Studies of Polysilanes", Frontiers of Polymer
Research, Edited by P. N. Prasad, J. K. Nigam, Plenum Press, 143-8,
(1991).
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J. R. G. Thorne, R. M. Hochstrasser, J. M.
Zeigler, A. Tilgner, H. P. Trommsdorff, R. H. French, P. J. Fagan, R. D.
Miller, "Electronic and Vibrational Excitations in Polysilanes and
Oligomers", Mol. Cryst. Liq. Cryst., 216, 13-9, (1992).
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Abstract
The optical properties of poly(di-n-hexylsilane) are studied by first-principles local density calculations based on the crystal structure recently determined by x-ray diffraction. The one-dimensional nature of the band gap, the orbital composition of the states, the charge distribution of the HOMO-LUMO states on the Si backbone, the effective masses and the anistropic optical conductivity are all clearly delineated.
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