Ab initio investigation of the switching behavior of the dithiole-benzene nano-molecular wire

2008 ◽  
Vol 5 (4) ◽  
pp. 566-573 ◽  
Author(s):  
M. Darvish Ganji ◽  
I. Rungger
Keyword(s):  
Ab Initio ◽  
Switching Behavior ◽  
Molecular Wire

Ab initio study of (FeCpVCp) @MoS2 NT — A one-dimensional bimetallic sandwich molecular wire (FeCpVCp) encapsulated into MoS2 nanotube

2019 ◽  
Vol 523 ◽  
pp. 1-6
Author(s):  
Yuxiu Wang ◽  
Cuicui Sun ◽  
Zhao-Di Yang ◽  
Hong Yu ◽  
Ping Pan ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Wire ◽  
Ab Initio Study ◽  
One Dimensional

scholarly journals Ab initio electrical conductance of a molecular wire

2002 ◽  
Vol 91 (3) ◽  
pp. 524-532 ◽  
Author(s):  
Roi Baer ◽  
Daniel Neuhauser
Keyword(s):  
Ab Initio ◽  
Electrical Conductance ◽  
Molecular Wire

scholarly journals Physical insights on transistors based on lateral heterostructures of monolayer and multilayer PtSe2 via Ab initio modelling of interfaces

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Gaetano Calogero ◽  
Damiano Marian ◽  
Enrique G. Marin ◽  
Gianluca Fiori ◽  
Giuseppe Iannaccone
Keyword(s):  
Ab Initio ◽  
Transport Properties ◽  
High Performance ◽  
Single Channel ◽  
Energy Gap ◽  
Field Effect Transistors ◽  
Switching Behavior ◽  
Design Parameters ◽  
Transition Metal Dichalcogenide ◽  
Number Of Layers

AbstractLateral heterostructures (LH) of monolayer-multilayer regions of the same noble transition metal dichalcogenide, such as platinum diselenide (PtSe2), are promising options for the fabrication of efficient two-dimensional field-effect transistors (FETs), by exploiting the dependence of the energy gap on the number of layers and the intrinsically high quality of the heterojunctions. Key for future progress in this direction is understanding the effects of the physics of the lateral interfaces on far-from-equilibrium transport properties. In this work, a multi-scale approach to device simulation, capable to include ab-initio modelling of the interfaces in a computationally efficient way, is presented. As an application, p- and n-type monolayer-multilayer PtSe2 LH-FETs are investigated, considering design parameters such as channel length, number of layers and junction quality. The simulations suggest that such transistors can provide high performance in terms of subthreshold characteristics and switching behavior, and that a single channel device is not capable, even in the ballistic defectless limit, to satisfy the requirements of the semiconductor roadmap for the next decade, and that stacked channel devices would be required. It is shown how ab-initio modelling of interfaces provides a reliable physical description of charge displacements in their proximity, which can be crucial to correctly predict device transport properties, especially in presence of strong dipoles, mixed stoichiometries or imperfections.

Ab initio investigations of quaterthiophene molecular wire under the interaction of external electric field

2007 ◽  
Vol 802 (1-3) ◽  
pp. 53-58 ◽  
Author(s):  
Yan Zhang ◽  
Yuanfeng Ye ◽  
Yanwei Li ◽  
Xing Yin ◽  
Hongmei Liu ◽  
...  
Keyword(s):  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Molecular Wire

Electrical Switching Behavior of a [60]Fullerene-Based Molecular Wire Encapsulated in a Syndiotactic Poly(methyl methacrylate) Helical Cavity

2012 ◽  
Vol 125 (3) ◽  
pp. 1083-1087 ◽  
Author(s):  
Shengli Qi ◽  
Hiroki Iida ◽  
Lili Liu ◽  
Stephan Irle ◽  
Wenping Hu ◽  
...  
Keyword(s):  
Methyl Methacrylate ◽  
Switching Behavior ◽  
Molecular Wire ◽  
Electrical Switching ◽  
Poly Methyl Methacrylate

Ab initio band theory approach to electron energy loss near edge structures

1988 ◽  
Vol 46 ◽  
pp. 506-507
Author(s):  
Xudong Weng ◽  
O.F. Sankey ◽  
Peter Rez
Keyword(s):  
Ab Initio ◽  
Local Density ◽  
Interpolation Method ◽  
Atomic Orbital ◽  
Plane Waves ◽  
Large Set ◽  
Theory Approach ◽  
Band Theory ◽  
Atomic Orbitals ◽  
Pseudopotential Calculations

Single electron band structure techniques have been applied successfully to the interpretation of the near edge structures of metals and other materials. Among various band theories, the linear combination of atomic orbital (LCAO) method is especially simple and interpretable. The commonly used empirical LCAO method is mainly an interpolation method, where the energies and wave functions of atomic orbitals are adjusted in order to fit experimental or more accurately determined electron states. To achieve better accuracy, the size of calculation has to be expanded, for example, to include excited states and more-distant-neighboring atoms. This tends to sacrifice the simplicity and interpretability of the method.In this paper. we adopt an ab initio scheme which incorporates the conceptual advantage of the LCAO method with the accuracy of ab initio pseudopotential calculations. The so called pscudo-atomic-orbitals (PAO's), computed from a free atom within the local-density approximation and the pseudopotential approximation, are used as the basis of expansion, replacing the usually very large set of plane waves in the conventional pseudopotential method. These PAO's however, do not consist of a rigorously complete set of orthonormal states.

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