Conductance characteristics of naphthopyran as a light-sensitive molecular optical junction: a joint NEGF-DFT and TD-DFT study

IF 2.2 4区工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Journal of Computational Electronics Pub Date : 2024-08-18 DOI:10.1007/s10825-024-02215-z

Vahidreza Darugar, Mohammad Vakili, Somayeh Heydari, Ali Reza Berenji

引用次数: 0

Abstract

Here, the electronic conductance characteristics of naphthopyran were studied using non-equilibrium Green’s function density functional theory (NEGF-DFT) and time-dependent density functional theory (TD-DFT) methods. When naphthopyran is exposed to UV or visible light, the specified structure can switch between its open and closed forms. Molecular geometries, surface material types (platinum, gold, and silver), switching ratios, gaps between HOMO and LUMO levels, transmission spectra, and PDOS at different bias voltages were studied. It was found that the conductance of naphthopyran changed from an off-state (high resistance) to an on-state (low resistance) when the molecular optical junction converted from the open to the closed configuration.

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作为光敏分子光结的萘并吡喃的传导特性：NEGF-DFT 和 TD-DFT 联合研究

本文采用非平衡格林函数密度泛函理论（NEGF-DFT）和时间相关密度泛函理论（TD-DFT）方法研究了萘并吡喃的电子传导特性。当萘并吡喃暴露在紫外线或可见光下时，其特定结构可在开放和封闭形式之间切换。研究了分子几何形状、表面材料类型（铂、金和银）、切换比率、HOMO 和 LUMO 电平之间的间隙、透射光谱以及不同偏置电压下的 PDOS。研究发现，当萘并吡喃的分子光学结从开放构型转换到封闭构型时，其电导率会从关态（高电阻）变为开态（低电阻）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Computational Electronics ENGINEERING, ELECTRICAL & ELECTRONIC-PHYSICS, APPLIED

CiteScore

4.50

自引率

4.80%

发文量

142

审稿时长

>12 weeks

期刊介绍： he Journal of Computational Electronics brings together research on all aspects of modeling and simulation of modern electronics. This includes optical, electronic, mechanical, and quantum mechanical aspects, as well as research on the underlying mathematical algorithms and computational details. The related areas of energy conversion/storage and of molecular and biological systems, in which the thrust is on the charge transport, electronic, mechanical, and optical properties, are also covered. In particular, we encourage manuscripts dealing with device simulation; with optical and optoelectronic systems and photonics; with energy storage (e.g. batteries, fuel cells) and harvesting (e.g. photovoltaic), with simulation of circuits, VLSI layout, logic and architecture (based on, for example, CMOS devices, quantum-cellular automata, QBITs, or single-electron transistors); with electromagnetic simulations (such as microwave electronics and components); or with molecular and biological systems. However, in all these cases, the submitted manuscripts should explicitly address the electronic properties of the relevant systems, materials, or devices and/or present novel contributions to the physical models, computational strategies, or numerical algorithms.