Theoretical and modelling investigation of pendant groups effect on quantum interference for single-molecule junctions

RSC Advances, Год журнала: 2024, Номер 14(21), С. 14704 - 14715

Опубликована: Янв. 1, 2024

Quantum interference (QI) is one of the most important phenomena that affects charge transport through single molecules. The effect a constructive and destructive quantum on electronic, thermoelectric spectroscopic properties oligo(phenyleneethynylene) based-molecular junctions has been investigated using combination density functional theory (DFT) methods, tight binding (Hückel) modelling (TBHM) (QTT). Molecules with carbonyl, diphenyl, ethane ethynylferrocene substituents show (DQI), which enhances these molecules making them promising materials for applications.

Язык: Английский

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Theoretical investigation of thermoelectric properties of methyl blue-based molecular junctions

RSC Advances, Год журнала: 2024, Номер 14(33), С. 23699 - 23709

Опубликована: Янв. 1, 2024

The methyl blue-based molecular junctions are functional structures and promising candidates for thermoelectric applications.

Язык: Английский

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Thermoelectric Signature of d-orbitals in Tripod-Based Molecular Junctions

Materials Advances, Год журнала: 2024, Номер unknown

Опубликована: Янв. 1, 2024

The use of tripod templates and the incorporation transition metals as metal centres would significantly enhance electronic thermoelectric properties molecular junctions, making them promising candidates for applications.

Язык: Английский

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Quantum interference features and thermoelectric properties of macrocyclic-single molecules: Theoretical and modelling investigation

Nanoscale Advances, Год журнала: 2024, Номер unknown

Опубликована: Янв. 1, 2024

Cycloparaphenylene molecules not only represent a promising host to examine quantum phenomena but also offer distinct electric and thermoelectric properties explore new designs features of materials.

Язык: Английский

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