Rectification properties of gold–alkanedithiol–graphene hybrid junctions: Enhancing performance through molecular engineering

IF 4.4 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics Pub Date : 2025-02-01 DOI:10.1016/j.rinp.2025.108131

Mohammad Norouzi, Ehsan Rahimi

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Abstract

In this study, we investigate the rectification properties of hybrid molecular junctions featuring gold and graphene nanoribbon (GNR) electrodes, with an alkanedithiol molecular wire covalently bonded to the gold electrode and the edges of the GNR electrode, aligned coplanarly with the GNR surface. By optimizing the alkanedithiol chain length and the edge configuration of the GNR electrode, we aim to enhance the rectification ratio (RR) and current–voltage (I–V) characteristics. Utilizing density functional tight-binding (DFTB) combined with the non-equilibrium Green’s function (NEGF) method, we analyze the transmission spectra and I–V properties of these hybrid junctions. Our findings highlight the significant influence of the GNR edges at the interface with alkanedithiol on rectification and transport behavior. Notably, the 1,4-butanedithiol molecular bridge between gold and armchair GNR electrodes achieves a rectification ratio exceeding three orders of magnitude, accompanied by low leakage current. Additionally, these junctions exhibit negative differential resistance (NDR) characteristics at specific bias voltages. These exceptional findings underscore the potential of optimized hybrid molecular junctions for stable, high-efficiency rectification and NDR applications.

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来源期刊

Results in Physics MATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY

CiteScore

8.70

自引率

9.40%

发文量

754

审稿时长

50 days

期刊介绍： Results in Physics is an open access journal offering authors the opportunity to publish in all fundamental and interdisciplinary areas of physics, materials science, and applied physics. Papers of a theoretical, computational, and experimental nature are all welcome. Results in Physics accepts papers that are scientifically sound, technically correct and provide valuable new knowledge to the physics community. Topics such as three-dimensional flow and magnetohydrodynamics are not within the scope of Results in Physics. Results in Physics welcomes three types of papers: 1. Full research papers 2. Microarticles: very short papers, no longer than two pages. They may consist of a single, but well-described piece of information, such as: - Data and/or a plot plus a description - Description of a new method or instrumentation - Negative results - Concept or design study 3. Letters to the Editor: Letters discussing a recent article published in Results in Physics are welcome. These are objective, constructive, or educational critiques of papers published in Results in Physics. Accepted letters will be sent to the author of the original paper for a response. Each letter and response is published together. Letters should be received within 8 weeks of the article''s publication. They should not exceed 750 words of text and 10 references.