arXiv subjects

Gerhard Klimeck

Publications and source records attributed to Gerhard Klimeck.

At least 127 records · Page 7Linked to original sources

arXiv2009

Orbital Stark effect and quantum confinement transition of donors in silicon

Adiabatic shuttling of single impurity bound electrons to gate induced surface states in semiconductors has attracted much attention in recent times, mostly in the context of solid-state quantum computer architecture. A recent transport spectroscopy experiment for the first time was able to probe the Stark shifted spectrum of a single donor in silicon buried close to a gate. Here we present the full theoretical model involving large-scale quantum mechanical simulations that was used to compute the Stark shifted donor states in order to interpret the experimental data. Use of atomistic tight-binding technique on a domain of over a million atoms helped not only to incorporate the full band structure of the host, but also to treat realistic device geometries and donor models, and to use a large enough basis set to capture any number of donor states. The method yields a quantitative description of the symmetry transition that the donor electron undergoes from a 3D Coulomb confined state to a 2D surface state as the electric field is ramped up adiabatically. In the intermediate field regime, the electron resides in a superposition between the states of the atomic donor potential and that of the quantum dot like states at the surface. In addition to determining the effect of field and donor depth on the electronic structure, the model also provides a basis to distinguish between a phosphorus and an arsenic donor based on their Stark signature. The method also captures valley-orbit splitting in both the donor well and the interface well, a quantity critical to silicon qubits. The work concludes with a detailed analysis of the effects of screening on the donor spectrum.

cond-mat.mes-hall↗

arXiv2009

Atomistic simulations of adiabatic coherent electron transport in triple donor systems

A solid-state analogue of Stimulated Raman Adiabatic Passage can be implemented in a triple well solid-state system to coherently transport an electron across the wells with exponentially suppressed occupation in the central well at any point of time. Termed coherent tunneling adiabatic passage (CTAP), this method provides a robust way to transfer quantum information encoded in the electronic spin across a chain of quantum dots or donors. Using large scale atomistic tight-binding simulations involving over 3.5 million atoms, we verify the existence of a CTAP pathway in a realistic solid-state system: gated triple donors in silicon. Realistic gate profiles from commercial tools were combined with tight-binding methods to simulate gate control of the donor to donor tunnel barriers in the presence of cross-talk. As CTAP is an adiabatic protocol, it can be analyzed by solving the time independent problem at various stages of the pulse - justifying the use of time-independent tight-binding methods to this problem. Our results show that a three donor CTAP transfer, with inter-donor spacing of 15 nm can occur on timescales greater than 23 ps, well within experimentally accessible regimes. The method not only provides a tool to guide future CTAP experiments, but also illuminates the possibility of system engineering to enhance control and transfer times.

cond-mat.mes-hall↗

arXiv2009

Design space for low sensitivity to size variations in [110] PMOS nanowire devices: The implications of anisotropy in the quantization mass

A 20-band sp3d5s* spin-orbit-coupled, semi-empirical, atomistic tight-binding model is used with a semi-classical, ballistic, field-effect-transistor (FET) model, to examine the ON-current variations to size variations of [110] oriented PMOS nanowire devices. Infinitely long, uniform, rectangular nanowires of side dimensions from 3nm to 12nm are examined and significantly different behavior in width vs. height variations are identified and explained. Design regions are identified, which show minor ON-current variations to significant width variations that might occur due to lack of line width control. Regions which show large ON-current variations to small height variations are also identified. The considerations of the full band model here show that ON-current doubling can be observed in the ON-state at the onset of volume inversion to surface inversion transport caused by structural side size variations. Strain engineering can smooth out or tune such sensitivities to size variations. The cause of variations described is the structural quantization behavior of the nanowires, which provide an additional variation mechanism to any other ON-current variations such as surface roughness, phonon scattering etc.

cond-mat.mes-hall↗

arXiv2009

Multimillion Atom Simulations with NEMO 3-D

The rapid progress in nanofabrication technologies has led to the emergence of new classes of nanodevices and structures. At the atomic scale of novel nanostructured semiconductors the distinction between new device and new material is blurred and device physics and material science meet. The quantum mechanical effects in the electronic states of the device and the granular, atomistic representation of the underlying material become important. The variety of geometries, materials, and doping configurations in semiconductor devices at the nanoscale suggests that a general nanoelectronic modeling tool is needed. The Nanoelectronic Modeling tool (NEMO 3-D) has been developed to address these needs. Based on the atomistic valence-force field (VFF) method and a variety of nearest-neighbor tight-binding models, NEMO 3-D enables the computation of strain for over 64 million atoms and of electronic structure for over 52 million atoms, corresponding to volumes of (110nmx110nmx110nm) and (101nmx101nmx101nm), respectively. This article discusses the theoretical models, essential algorithmic and computational components, and optimization methods that have been used in the development and the deployment of NEMO 3-D. Also, successful applications of NEMO 3-D are demonstrated in the atomistic calculation of single-particle electronic states of (1) self-assembled quantum dots including long-range strain and piezoelectricity; (2) stacked quantum dots ; (3) Phosphorus impurities in Silicon used in quantum computation; (4) Si on SiGe quantum wells (QWs); and (5) SiGe nanowires.

physics.comp-ph↗

arXiv2008

Moving towards nano-TCAD through multimillion atom quantum dot simulations matching experimental data

Low-loss optical communication requires light sources at 1.5um wavelengths. Experiments showed without much theoretical guidance that InAs/GaAs quantum dots (QDs) may be tuned to such wavelengths by adjusting the In fraction in an InxGa1-xAs strain-reducing capping layer (SRCL). In this work systematic multimillion atom electronic structure calculations qualitatively and quantitatively explain for the first time available experimental data. The NEMO 3-D simulations treat strain in a 15 million atom system and electronic structure in a subset of ~9 million atoms using the experimentally given nominal geometries and without any further parameter adjustments the simulations match the nonlinear behavior of experimental data very closely. With the match to experimental data and the availability of internal model quantities significant insight can be gained through mapping to reduced order models and their relative importance. We can also demonstrate that starting from simple models has in the past led to the wrong conclusions. The critical new insight presented here is that the QD changes its shape. The quantitative simulation agreement with experiment without any material or geometry parameter adjustment in a general atomistic tool leads us to believe that the era of nano Technology Computer Aided Design (nano-TCAD) is approaching. NEMO 3-D will be released on nanoHUB.org where the community can duplicate and expand on the results presented here through interactive simulations.

physics.comp-ph↗

arXiv2008

Valley Degeneracies in (111) Silicon Quantum Wells

(111) Silicon quantum wells have been studied extensively, yet no convincing explanation exists for the experimentally observed breaking of 6 fold valley degeneracy into 2 and 4 fold degeneracies. Here, systematic sp3d5s* tight-binding and effective mass calculations are presented to show that a typical miscut modulates the energy levels which leads to breaking of 6 fold valley degeneracy into 2 lower and 4 raised valleys. An effective mass based valley-projection model is used to determine the directions of valley-minima in tight-binding calculations of large supercells. Tight-binding calculations are in better agreement with experiments compared to effective mass calculations.

cond-mat.mes-hall↗

arXiv2008

Simulations of Nanowire Transistors: Atomistic vs. Effective Mass Models

The ballistic performance of electron transport in nanowire transistors is examined using a 10 orbital sp3d5s* atomistic tight-binding model for the description of the electronic structure, and the top-of-the-barrier semiclassical ballistic model for calculation of the transport properties of the transistors. The dispersion is self consistently computed with a 2D Poisson solution for the electrostatic potential in the cross section of the wire. The effective mass of the nanowire changes significantly from the bulk value under strong quantization, and effects such as valley splitting strongly lift the degeneracies of the valleys. These effects are pronounced even further under filling of the lattice with charge. The effective mass approximation is in good agreement with the tight binding model in terms of current-voltage characteristics only in certain cases. In general, for small diameter wires, the effective mass approximation fails.

cond-mat.mtrl-sci↗

arXiv2008

Bandstructure Effects in Silicon Nanowire Hole Transport

Bandstructure effects in PMOS transport of strongly quantized silicon nanowire field-effect-transistors (FET) in various transport orientations are examined. A 20-band sp3d5s* spin-orbit-coupled (SO) atomistic tight-binding model coupled to a self consistent Poisson solver is used for the valence band dispersion calculation. A ballistic FET model is used to evaluate the capacitance and current-voltage characteristics. The dispersion shapes and curvatures are strong functions of device size, lattice orientation, and bias, and cannot be described within the effective mass approximation. The anisotropy of the confinement mass in the different quantization directions can cause the charge to preferably accumulate in the (110) and secondly on the (112) rather than (100) surfaces, leading to significant charge distributions for different wire orientations. The total gate capacitance of the nanowire FET devices is, however, very similar for all wires in all the transport orientations investigated ([100], [110], [111]), and is degraded from the oxide capacitance by ~30%. The [111] and secondly the [110] oriented nanowires indicate highest carrier velocities and better ON-current performance compared to [100] wires. The dispersion features and quantization behavior, although a complicated function of physical and electrostatic confinement, can be explained at first order by looking at the anisotropic shape of the heavy-hole valence band.

cond-mat.mes-hall↗

arXiv2008

Bandstructure Effects in Silicon Nanowire Electron Transport

Bandstructure effects in the electronic transport of strongly quantized silicon nanowire field-effect-transistors (FET) in various transport orientations are examined. A 10-band sp3d5s* semi-empirical atomistic tight-binding model coupled to a self consistent Poisson solver is used for the dispersion calculation. A semi-classical, ballistic FET model is used to evaluate the current-voltage characteristics. It is found that the total gate capacitance is degraded from the oxide capacitance value by 30% for wires in all the considered transport orientations ([100], [110], [111]). Different wire directions primarily influence the carrier velocities, which mainly determine the relative performance differences, while the total charge difference is weakly affected. The velocities depend on the effective mass and degeneracy of the dispersions. The [110] and secondly the [100] oriented 3nm thick nanowires examined, indicate the best ON-current performance compared to [111] wires. The dispersion features are strong functions of quantization. Effects such as valley splitting can lift the degeneracies especially for wires with cross section sides below 3nm. The effective masses also change significantly with quantization, and change differently for different transport orientations. For the cases of [100] and [111] wires the masses increase with quantization, however, in the [110] case, the mass decreases. The mass variations can be explained from the non-parabolicities and anisotropies that reside in the first Brillouin zone of silicon.

cond-mat.mtrl-sci↗

arXiv2008

Atomistic Non-equilibrium Green s Function Simulations of Graphene Nano-Ribbons in the Quantum Hall Regime

The quantum Hall effect in Graphene nano-ribbons (GNR) is investigated with the non-equilibrium Green s function (NEGF) based quantum transport model in the ballistic regime. The nearest neighbor tight-binding model based on pz orbital constructs the device Hamiltonian. GNRs of different edge geometries (Zigzag and Armchair) are considered. The magnetic field is included in both the channels and contact through Peierls substitution. Efficient algorithms for calculating the surface Green function are used to save computation time while simulating realistically large dimensions comparable to those used in experiments. Hall resistance calculations exactly reproduce the quantum Hall plateaus observed in the experiments. Use of large dimensions in the simulation is crucial in order to capture the quantum Hall effect in magnetic fields within experimentally relevant 10-20T.

cond-mat.mes-hall↗

arXiv2007

Final Report on ECCS/NSF Workshop on Quantum, Molecular and High Performance Modeling and Simulation for Devices and Systems (QMHP)

The National Science Foundation has identified a new thrust area in Quantum, Molecular and High Performance Modeling and Simulation for Devices and Systems (QMHP) in its core program. The main purpose of this thrust area is to capture scientific opportunities that result from new fundamental cross-cutting research involving three core research communities: (1) experts in modeling and simulation of electronic devices and systems; (2) high performance computing relevant to devices and systems; and (3) the quantum many-body principles relevant to devices and systems. ECCS is especially interested in learning how work in these areas could enable whole new classes of systems or devices, beyond what is already under development in existing mainstream research. The workshop helped identify technical areas that will enable fundamental breakthroughs in the future. Modeling and simulation in the electronics and optoelectronics areas, in general, have already resulted in important fundamental scientific understanding and advances in design and development of devices and systems. With the increasing emphasis on the next generation of devices and systems at the nano, micro, and macro scales and the interdisciplinary nature of the research, it is imperative that we explore new mathematical models and simulation techniques. This workshop report provides a better understanding of unmet emerging new opportunities to improve modeling, simulation and design techniques for hybrid devices and systems. The purpose the QMHP workshop was to define the field and strengthen the focus of the thrust. The ultimate goal of the workshop was to produce a final report (this document) that will be posted on the web so that the NSF can use it to guide reviewers and researchers in this field.

quant-ph↗

arXiv2007

High precision quantum control of single donor spins in silicon

The Stark shift of the hyperfine coupling constant is investigated for a P donor in Si far below the ionization regime in the presence of interfaces using Tight-binding and Band Minima Basis approaches and compared to the recent precision measurements. The TB electronic structure calculations included over 3 million atoms. In contrast to previous effective mass based results, the quadratic Stark coefficient obtained from both theories agrees closely with the experiments. This work represents the most sensitive and precise comparison between theory and experiment for single donor spin control. It is also shown that there is a significant linear Stark effect for an impurity near the interface, whereas, far from the interface, the quadratic Stark effect dominates. Such precise control of single donor spin states is required particularly in quantum computing applications of single donor electronics, which forms the driving motivation of this work.

quant-ph↗

arXiv2007

Quantum Transport with Spin Dephasing: A Nonequilibrium Green's Function Approach

A quantum transport model incorporating spin scattering processes is presented using the non-equilibrium Green's function (NEGF) formalism within the self-consistent Born approximation. This model offers a unified approach by capturing the spin-flip scattering and the quantum effects simultaneously. A numerical implementation of the model is illustrated for magnetic tunnel junction devices with embedded magnetic impurity layers. The results are compared with experimental data, revealing the underlying physics of the coherent and incoherent transport regimes. It is shown that small variations in magnetic impurity spin-states/concentrations could cause large deviations in junction magnetoresistances.

cond-mat.mes-hall↗

arXiv2007

Conduction band tight-binding description for silicon applied to phosphorous donors

A tight-binding parametrization for silicon, optimized to correctly reproduce effective masses as well as the reciprocal space positions of the conduction-band minima, is presented. The reliability of the proposed parametrization is assessed by performing systematic comparisons between the descriptions of donor impurities in Si using this parametrization and previously reported ones. The spectral decomposition of the donor wavefunction demonstrates the importance of incorporating full band effects for a reliable representation, and that an incomplete real space description results from a truncated reciprocal space expansion as proposed within the effective mass theory.

cond-mat.mtrl-sci↗

arXiv2006

Performance Analysis of a Ge/Si Core/Shell Nanowire Field Effect Transistor

We analyze the performance of a recently reported Ge/Si core/shell nanowire transistor using a semiclassical, ballistic transport model and an sp3s*d5 tight-binding treatment of the electronic structure. Comparison of the measured performance of the device with the effects of series resistance removed to the simulated result assuming ballistic transport shows that the experimental device operates between 60 to 85% of the ballistic limit. For this ~15 nm diameter Ge nanowire, we also find that 14-18 modes are occupied at room temperature under ON-current conditions with ION/IOFF=100. To observe true one dimensional transport in a <110> Ge nanowire transistor, the nanowire diameter would have to be much less than about 5 nm. The methodology described here should prove useful for analyzing and comparing on common basis nanowire transistors of various materials and structures.

cond-mat.mes-hall↗

arXiv2004

On the Validity of the Parabolic Effective-Mass Approximation for the Current-Voltage Calculation of Silicon Nanowire Transistors

This paper examines the validity of the widely-used parabolic effective-mass approximation for computing the current-voltage (I-V) characteristics of silicon nanowire transistors (SNWTs). The energy dispersion relations for unrelaxed Si nanowires are first computed by using an sp3d5s* tight-binding model. A semi-numerical ballistic FET model is then adopted to evaluate the I-V characteristics of the (n-type) SNWTs based on both a tight-binding dispersion relation and parabolic energy bands. In comparison with the tight-binding approach, the parabolic effective-mass model with bulk effective-masses significantly overestimates SNWT threshold voltages when the wire width is <3nm, and ON-currents when the wire width is <5nm. By introducing two analytical equations with two tuning parameters, however, the effective-mass approximation can well reproduce the tight-binding I-V results even at a \~1.36nm wire with.

cond-mat.mes-hall↗

arXiv2004

Performance Evaluation of Ballistic Silicon Nanowire Transistors with Atomic-basis Dispersion Relations

In this letter, we explore the bandstructure effects on the performance of ballistic silicon nanowire transistors (SNWTs). The energy dispersion relations for silicon nanowires are evaluated with an sp3d5s* tight binding model. Based on the calculated dispersion relations, the ballistic currents for both n-type and p-type SNWTs are evaluated by using a semi-numerical ballistic model. For large diameter nanowires, we find that the ballistic p-SNWT delivers half the ON-current of a ballistic n-SNWT. For small diameters, however, the ON-current of the p-type SNWT approaches that of its n-type counterpart. Finally, the carrier injection velocity for SNWTs is compared with those for planar metal-oxide-semiconductor field-effect transistors, clearly demonstrating the impact of quantum confinement on the performance limits of SNWTs.

cond-mat.mes-hall↗

arXiv2004

Effect of anharmonicity of the strain energy on band offsets in semiconductor nanostructures

Anharmonicity of the inter-atomic potential is taken into account for the quantitative simulation of the conduction and valence band offsets for highly-strained semiconductor heterostructures. The anharmonicity leads to a weaker compressive hydrostatic strain than that obtained with the commonly used quasi-harmonic approximation of the Keating model. Inclusion of the anharmonicity in the simulation of strained InAs/GaAs nanostructures results in an improvement of the electron band offset computed on an atomistic level by up to 100 meV compared to experiment.

cond-mat.mtrl-sci↗