邻苯二酚单分子结的电子和热输运性质的理论研究

IF 1.9 Q3 PHYSICS, CONDENSED MATTER Condensed Matter Pub Date : 2023-07-15 DOI:10.3390/condmat8030060
E. Y. Soto-Gómez, Judith Helena Ojeda Silva, J. A. Gil-Corrales, Daniel Gallego, Mikel F. Hurtado Morales, Á. Morales, C. Duque
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引用次数: 0

摘要

分子纳米电子器件的研究最近引起了人们的极大兴趣,尤其是它们作为分子线的功能结的潜在用途。在其化学主链中具有π-共轭键的芳香体系,如邻苯二酚,在这一领域引起了特别的关注。在这项工作中,我们专注于使用格林函数的理论方法来计算和确定邻苯二酚的电输运和热输运性质,该方法在第一邻居的紧束缚近似框架内在实空间域中进行重整。因此,我们研究了邻苯二酚作为其几何结构函数的两个理论模型,获得了电导率和热导率、塞贝克系数和品质因数的显著变化。结果分析表明,邻苯二酚作为一种可能的导电和热电分子,作为一种用于分子电子器件的新型材料,具有潜在的应用前景。
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Theoretical Study of Electronic and Thermal Transport Properties through a Single-Molecule Junction of Catechol
The study of molecular nanoelectronic devices has recently gained significant interest, especially their potential use as functional junctions of molecular wires. Aromatic systems with π-conjugated bonds within their chemical backbones, such as catechol, have attracted particular attention in this area. In this work, we focused on calculating and determining catechol’s electrical and thermal transport properties using the theoretical method of Green’s functions renormalized in a real space domain within a framework of tight-binding approximation to the first neighbors. Thus, we studied two theoretical models of catechol as a function of its geometry, obtaining striking variations in the profiles of electrical and thermal conductance, the Seebeck coefficient, and the figure of merit. The analyses of the results suggest the potential application of catechol as a likely conductive and thermoelectric molecule serving as a novel material to use in molecular electronic devices.
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来源期刊
Condensed Matter
Condensed Matter PHYSICS, CONDENSED MATTER-
CiteScore
2.90
自引率
11.80%
发文量
58
审稿时长
10 weeks
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