Vahidreza Darugar, Mohammad Vakili, Somayeh Heydari, Ali Reza Berenji
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Conductance characteristics of naphthopyran as a light-sensitive molecular optical junction: a joint NEGF-DFT and TD-DFT study
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.
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.
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