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Tuning the type of charge carriers in N-heterocyclic carbene-based molecular junctions through electrodes

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Chinese Physics B 2020年第11期29卷 290-296页

作者： Ming-Lang Wang Chuan-Kui Wang school of Physics and Electronics Shandong Normal UniversityJinan 250358China

Designing tunable molecular devices with different charge carriers in single-molecule junctions is crucial to the nextgeneration electronic ***,it has been demonstrated that the type of charge carriers depends on and can be tuned by controlling the molecular length and the number of interfacial covalent *** this study,we show that the type of charge carriers can also be tuned by controlling the material and shape of electrodes.N-heterocyclic carbenes(NHCs)have attracted attention because of their ability to form strong,substitutional inert bonds in a variety of ***,NHCs are more stable than the widely used thiol ***,we use electrodes to tune the type of charge carriers in a series of NHCs with different side *** ab initio calculations based on non-equilibrium green’s formalism combined with density functional theory show that the dominant charge carrier switches from electrons to holes when gold electrodes are changed into platinum *** nature of the charge carriers can be identified by variations in the transport spectra at the Fermi level(EF),which are caused by the side *** projections of transport spectra onto the central molecules further validate our *** addition,the transmission coefficient at EF is found to be dependent on the atomic interface *** particular,for the NHC without methyl or ethyl side groups,connecting a protruding atom on the electrode surface significantly enhances the transportability of both electrode ***,this study presents an effective approach to modifying transport properties,which has potential applications in designing functional molecular devices based on NHCs.

关键词： molecular electronics charge carriers side groups non-equilibrium green’s function

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Negative differential resistance in an(8,0)carbon/boron nitride nanotube heterojunction

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Journal of semiconductors 2011年第4期32卷 21-24页

作者：宋久旭杨银堂刘红霞郭立新 Key Laboratory of Ministry of Education for Wide Band Gap semiconductor Materials and Devices School of MicroelectronicsXidian University school of Electronic Engineering Xi'an Shiyou University Key Laboratory of Ministry of Education for Wide Band Gap semiconductor Materials and Devices School of MicroelectronicsXidian Universit school of science Xidian University

Using the method combined non-equilibrium green’s function with density functional theory,the electronic transport properties of an（8,0） carbon/boron nitride nanotube heterojunction coupled to Au electrodes were *** the current voltage characteristic of the heterojunction,negative differential resistance was found under positive and negative bias,which is the variation of the localization for corresponding molecular orbital caused by the applied bias *** results are meaningful to modeling and simulating on related electronic devices.

关键词： nanotube heterojunction negative differential resistance non-equilibrium green’s function

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Negative differential resistance in a molecular junction of carbon nanotube and benzene

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science China(Physics,Mechanics & Astronomy) 2011年第8期54卷 1433-1437页

作者： MA Jiasai LI DongMei ZHAI YaXin ZHAO Peng school of Physics Shandong University Jinan 250100 China

We propose a novel molecular junction with single-walled carbon nanotubes as electrodes bridged by a benzene molecule, in which the electrodes are saturated by different terminations (C-, H- and N-). It is found that the different terminations at the carbon nanotube ends strongly affect the electronic transport properties of the junction. The current-voltage (I-V) curve of the N-terminated carbon nanotube junction shows a more striking nonlinear feature than that of the C- and H-terminated junctions at small bias. Moreover, the negative differential resistance behaviors can be observed significantly in the N-terminated carbon nanotube junction, whereas not in the other two cases.

关键词： negative differential resistance carbon nanotube electronic transport non-equilibrium green’s function

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Electron transport properties of boron-doped capped-carbon-nanotube-based molecular junctions

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science Bulletin 2010年第36期55卷 4104-4107页

作者： ZHAO Peng1 & LIU Desheng2 1 school of science, University of Jinan, Jinan 250022, China 2 school of Physics, state Key Laboratory of Crystal Materials, shandong University, Jinan 250100, China school of science University of Jinan Jinan 250022 China school of Physics State Key Laboratory of Crystal Materials Shandong University Jinan 250100 China

Using the Landauer formalism that combines both the non-equilibrium green’s function and first-principles density functional theory, the electron transport properties of a one-dimensional molecular junction based on capped carbon nanotubes with boron doping at various sites are investigated. The results show that the electron transport properties are strongly dependent on the boron-doping site. Negative differential resistance behavior can be observed when boron-atom dopants are present in the tip region.

关键词： carbon nanotube doping non-equilibrium green’s function density functional theory

Nano-Electronic simulation software (NEss): A Novel Open-source TCAD simulation Environment

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Journal of Microelectronic Manufacturing 2020年第4期3卷 21-31页

作者： Cristina Medina-Bailon Tapas Dutta Fikru Adamu-Lema Ali Rezaei Daniel Nagy Vihar P.Georgiev Asen Asenov Device Modelling Group James Watt School of EngineeringUniversity of GlasgowG128LT GlasgowUK.

This paper presents the latest status of the open source advanced TCAD simulator called Nano-Electronic simulation software(NEss)which is currently under development at the Device Modeling Group of the University of *** is designed with the main aim to provide an open,flexible,and easy to use simulation environment where users are able not only to perform numerical simulations but also to develop and implement new simulation methods and ***,NEss is organized into two main components:the structure generator and a collection of different numerical solvers;which are linked to supporting components such as an effective mass extractor and materials *** paper gives a brief overview of each of the components by describing their main capabilities,structure,and theory behind each one of ***,to illustrate the capabilities of each component,here we have given examples considering various device structures,architectures,materials,*** multiple simulation *** expect that NEss will prove to be a great tool for both conventional as well as exploratory device research programs and projects.

关键词： Integrated simulation Environment Variability Drift-Diffusion Quantum Correction Kubo-greenwood non-equilibrium green’s function