2020
DOI: 10.1021/acssensors.0c02043
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Conformation and Quantum-Interference-Enhanced Thermoelectric Properties of Diphenyl Diketopyrrolopyrrole Derivatives

Abstract: Manipulating the connectivity of external electrodes to central rings of carbon-based molecules in single molecule junctions is an effective route to tune their thermoelectrical properties. Here we investigate the connectivity dependence of the thermoelectric properties of a series of thiophene-diketopyrrolopyrrole (DPP) derivative molecules using density functional theory and tight-binding modeling, combined with quantum transport theory. We find a significant dependence of electrical conductance on the conne… Show more

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Cited by 15 publications
(8 citation statements)
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“…Cyclic ketones, such as anthraquinone, , fluorenone, ,,, and diketopyrrolopyrrole derivatives, have been studied in detail in molecular junctions. However, we are not aware of any comparable studies on the transmission properties (conductance or thermopower) of molecules with an acyclic ketone or a pendant alcohol group in the backbone.…”
Section: Resultsmentioning
confidence: 99%
“…Cyclic ketones, such as anthraquinone, , fluorenone, ,,, and diketopyrrolopyrrole derivatives, have been studied in detail in molecular junctions. However, we are not aware of any comparable studies on the transmission properties (conductance or thermopower) of molecules with an acyclic ketone or a pendant alcohol group in the backbone.…”
Section: Resultsmentioning
confidence: 99%
“…This arises in part from DQI between the HOMO and LUMO, as indicated by an orbital product rule, which notes that DQI occurs when the terminal amplitudes of the HOMO and LUMO at opposite ends of the molecule possess the same symmetry. [25][26][27][28][29][30] Indeed, as shown in the right panel of Fig. 4d and the le panel of Fig.…”
Section: Dft Calculationsmentioning
confidence: 99%
“…Accompanied by the absence or presence of DQI, the corresponding molecular devices may present two states with a great difference in the conductance. This will find important applications in various fields, such as molecular switches, 25 logic gates, 26 data storage, 27 field effect transistors, 28,29 sensors, 30,31 molecular thermoelectric devices [32][33][34] and even molecular isomer identification. 35 Consequently, it has attracted intensive attention in recent years.…”
Section: Introductionmentioning
confidence: 99%