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• W1598559417 abstract "Quinolinium ditetracyanoquinodimethanide [Qn(TCNQ)2] and N-methylphenazinium)x(phenazine)1−xtetracyanoquinodimethanide[(NMP)x(Phen)1−x(TCNQ)] for x ⋍ 0.5 are quarter-filled-band quasi-one-dimensional conductors with conduction on the TCNQ chains only and strong on-site electron-electron correlations (‘large U’). Optical absorption data have shown that they are semiconductors up to 300 K. We consider whether the gaps are predominantly Peierls or Coulomb in origin and conclude that the former is the case. To explain the observed slow decrease of the Peierls gaps with temperature, there must be a small additional contribution to the gap due to the cation potential and perhaps Coulomb effects. We discuss the effects of such a potential and two other effects that influence the gap strongly, particularly close to the transition temperature: thermal generation of soliton-like defects and a small percentage of excess electrons beyond the commensurate band filling. All three of these effects must be included in the gap equation to obtain agreement of experiment with theory. Another result of the interchain potential is that the stable soliton defects arising from electrons in excess of 0.5/TCNQ molecule are polarons rather than kinks. We find that the stable polarons are pairs of −e/2, −e/2 kinks or +e/2, +e/2 kinks, thus being bipolarons, and calculate their properties in terms of the interchain potential Δe. To obtain an approximate value for Δe, the Peierls portion of the gap, 2 Δo, is calculated as a function of temperature T for different Δe values and compared with the temperature variation of Δo obtained from optical absorption. It is found that the theoretical Δo(T) agrees best with the Qn(TCNQ)2 data for a Δe value of ∼25 K. The optical absorption edges predicted from the energy levels of the resulting bipolarons have not been seen. We suggest that this absorption is smeared out because the data have been taken on powder samples." @default.
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• W1598559417 date "1986-01-01" @default.
• W1598559417 modified "2023-10-16" @default.
• W1598559417 title "Bipolarons in Qn(TCNQ)2 and (NMP)x(Phen)1−x(TCNQ) for" @default.
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• W1598559417 doi "https://doi.org/10.1016/0379-6779(86)90058-5" @default.
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