366 citations · 1.8k across the 53 of their papers we have counts for
22 papers · 1 filter
Exchange interactions and intermolecular hybridization in a spin-1/2 nanographene dimer
N. Krane, E. Turco, A. Bernhardt +8
Phenalenyl is a radical nanographene with triangular shape that hosts an unpaired electron with spin S = 1/2. The open-shell nature of phenalenyl is expected to be retained in cova…
Ab initio Self-consistent GW Calculations in Non-Equilibrium Devices: Auger Recombination and Electron-Electron Scattering
Leonard Deuschle, Jonathan Backman, Mathieu Luisier +1
We present first-principles quantum transport simulations of single-walled carbon nanotubes based on the NEGF method and including carrier-carrier interactions within the self-cons…
Platinum contacts for 9-atom-wide armchair graphene nanoribbons
Chunwei Hsu, Michael Rohde, Gabriela Borin Barin +7
Creating a good contact between electrodes and graphene nanoribbons (GNRs) has been a longstanding challenge in searching for the next GNR-based nanoelectronics. This quest require…
Dynamics of van der Waals Charge Qubit in 2D Bilayers: Ab initio Quantum Transport and Qubit Measurement
Jiang Cao, Guido Gandus, Tarun Agarwal +2
A van der Waals (vdW) charge qubit, electrostatically confined within two-dimensional (2D) vdW materials, is proposed as building block of future quantum computers. Its characteris…
Ab initio simulation framework for Majorana transport in 2D materials: towards topological quantum computing
Y. Lee, T. Agarwal, M. Luisier
We present an ab initio modeling framework to simulate Majorana transport in 2D semiconducting materials, paving the way for topological qubits based on 2D nanoribbons. By combinin…
Ab initio simulation of band-to-band tunneling FETs with single- and few-layer 2-D materials as channels
Áron Szabó Cedric Klinkert, Davide Campi, Christian Stieger +2
Full-band atomistic quantum transport simulations based on first principles are employed to assess the potential of band-to-band tunneling FETs (TFETs) with a 2-D channel material…
Quantum mechanical modeling of anharmonic phonon-phonon scattering in nanostructures
Yangyu Guo, Marc Bescond, Zhongwei Zhang +3
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few na…
2-D materials for ultra-scaled field-effect transistors: hundred candidates under the ab initio microscope
Cedric Klinkert, Áron Szabó, Christian Stieger +3
Thanks to their unique properties single-layer 2-D materials appear as excellent candidates to extend Moore's scaling law beyond the currently manufactured silicon FinFETs. However…
Electron transport through metal/MoS2 interfaces: edge- or area-dependent process?
Aron Szabo, Achint Jain, Markus Parzefall +2
In ultra-thin two-dimensional (2-D) materials, the formation of ohmic contacts with top metallic layers is a challenging task that involves different processes than in bulk-like st…
Ab-initio quantum transport simulation of self-heating in single-layer 2-D materials
Christian Stieger, Aron Szabo, Teute Bunjaku +1
Through advanced quantum mechanical simulations combining electron and phonon transport from first-principles self-heating effects are investigated in n-type transistors with a sin…
Light from van der Waals quantum tunneling devices
Markus Parzefall, Áron Szabó, Takashi Taniguchi +3
The understanding of and control over light emission from quantum tunneling has challenged researchers for more than four decades due to the intricate interplay of electrical and o…
Ab-initio Modeling of CBRAM Cells: from Ballistic Transport Properties to Electro-Thermal Effects
Fabian Ducry, Alexandros Emboras, Samuel Andermatt +4
We present atomistic simulations of conductive bridging random access memory (CBRAM) cells from first-principles combining density-functional theory and the Non-equilibrium Green's…
Effects of Interface Roughness Scattering on Radio Frequency Performance of Silicon Nanowire Transistors
SungGeun Kim, Mathieu Luisier, Timothy B. Boykin +1
The effects of an atomistic interface roughness in n-type silicon nanowire transistors (SiNWT) on the radio frequency performance are analyzed. Interface roughness scattering (IRS)…
Shape and orientation effects on the ballistic phonon thermal properties of ultra-scaled Si nanowires
Abhijeet Paul, Mathieu Luisier, Gerhard Klimeck
The effect of geometrical confinement, atomic position and orientation of Silicon nanowires (SiNWs) on their thermal properties are investigated using the phonon dispersion obtaine…
Influence of cross-section geometry and wire orientation on the phonon shifts in ultra-scaled Si nanowires
Abhijeet Paul, Mathieu Luisier, Gerhard Klimeck
Engineering of the cross-section shape and size of ultra-scaled Si nanowires (SiNWs) provides an attractive way for tuning their structural properties. The acoustic and optical pho…
Distributed NEGF Algorithms for the Simulation of Nanoelectronic Devices with Scattering
Stephen Cauley, Mathieu Luisier, Venkataramanan Balakrishnan +2
Through the Non-Equilibrium Green's Function (NEGF) formalism, quantum-scale device simulation can be performed with the inclusion of electron-phonon scattering. However, the simul…
Accurate six-band nearest-neighbor tight-binding model for the pi-bands of bulk graphene and graphene nanoribbons
Timothy B. Boykin, Mathieu Luisier, Gerhard Klimeck +4
Accurate modeling of the pi-bands of armchair graphene nanoribbons (AGNRs) requires correctly reproducing asymmetries in the bulk graphene bands as well as providing a realistic mo…
Multiscale Metrology and Optimization of Ultra-Scaled InAs Quantum Well FETs
Neerav Kharche, Gerhard Klimeck, Dae-Hyun Kim +2
A simulation methodology for ultra-scaled InAs quantum well field effect transistors (QWFETs) is presented and used to provide design guidelines and a path to improve device perfor…
Full 3D Quantum Transport Simulation of Atomistic Interface Roughness in Silicon Nanowire FETs
SungGeun Kim, Abhijeet Paul, Mathieu Luisier +2
The influence of interface roughness scattering (IRS) on the performances of silicon nanowire field-effect transistors (NWFETs) is numerically investigated using a full 3D quantum…
Modified valence force field approach for phonon dispersion: from zinc-blende bulk to nanowires
Abhijeet Paul, Mathieu Luisier, Gerhard Klimeck
he correct estimation of thermal properties of ultra-scaled CMOS and thermoelectric semiconductor devices demands for accurate phonon modeling in such structures. This work provide…
Atomistic modeling of the phonon dispersion and lattice properties of free-standing <100> Si nanowires
Abhijeet Paul, Mathieu Luisier, Gerhard Klimeck
Phonon dispersions in <100> silicon nanowires (SiNW) are modeled using a Modified Valence Force Field (MVFF) method based on atomistic force constants. The model replicates the bul…
On Landauer vs. Boltzmann and Full Band vs. Effective Mass Evaluation of Thermoelectric Transport Coefficients
Changwook Jeong, Raseong Kim, Mathieu Luisier +2
The Landauer approach to diffusive transport is mathematically related to the solution of the Boltzmann transport equation, and expressions for the thermoelectric parameters in bot…