A DFT Study on the Relationship Between Molecular Structure and Electron Transport in Molecular Junctions

被引：0

作者：

Kunchanapalli Ramya

Sabyasachi Mukhopadhyay

Mahesh Kumar Ravva

机构：

[1] SRM University–AP,Department of Physics

[2] SRM University–AP,Department of Chemistry

来源：

Journal of Electronic Materials | 2023年 / 52卷

关键词：

Single-molecule junctions; electron transport; density functional theory; non-equilibrium Green’s function;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Here we report how the chemical functionalization of the bridge molecule influences the electronic properties of conjugated terthiophene and the electronic coupling, i.e., the linkage between molecule and electrode, using density functional theory (DFT) methods. Furthermore, we explore the modulation in electron transport properties of molecular junctions with various functional derivatives utilizing a combination of DFT and electron transport non-equilibrium Green’s function (NEGF) calculations.

引用

页码：1615 / 1624

页数：9

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