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1 article(s) from Rittmeyer, Simon P

Structural and electronic properties of oligo- and polythiophenes modified by substituents

Simon P. Rittmeyer and
Axel Groß

Beilstein J. Nanotechnol. 2012, 3, 909–919, doi:10.3762/bjnano.3.101

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Figure 1: Considered structure of polythiophene (PTp). The frame indicates the unit cell used in the calculat...

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Figure 2: Structure and density of states for (a) PTp and (b) α,β-PTp.

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Figure 3: Electronic density isosurfaces (ρ(r) = 0.01 e/Å³) of the highest occupied crystal orbital (HOCO, re...

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Figure 4: Illustration of the substitution patterns for singly bonded substituents of oligo- and polythiophen...

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Figure 5: Density of states of substituted polymers: (a) CH₃PTp, (b) ClPTp, (c) NH₂PTp and (d) NO₂PTp. As a c...

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Figure 6: Calculated band structure of (a) unsubstituted PTp and of the substituted polymers (b) NH₂PTp and (...

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Figure 7: Electronic density isosurfaces (ρ(r) = 0.01 e/Å³) of the HOCO (red) and LUCO (orange) for (a), (b) ...

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Figure 8: Calculated DOS of PhPTp compared to PTp. The inset illustrates the structure of PhPTp.

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Figure 9: Considered vinyl-bridged polythiophene derivatives. (a) Structural formula, (b) band gaps E_g of the...

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Figure 10: Color-coded change of bond lengths in (a) NH₂PTp and (b) NO₂PTp for positively charged polymers wit...

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Figure 11: Density of states for positively charge polymers corresponding to a charge of 1|e| per unit cell: (...

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Full Research Paper

Published 27 Dec 2012

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