Marta Prada

Atomistic Simulation of Realistically Sized Nanodevices Using NEMO 3-D—Part II: Applications

In part I, the development and deployment of a general nanoelectronic modeling tool (NEMO 3-D) has been discussed. Based on the atomistic valence-force field and the sp3d5s* nearest neighbor tight-binding models, NEMO 3-D enables the computation of strain and electronic structure in nanostructures consisting of more than 64 and 52 million atoms, corresponding to volumes of (110 nm)3 and (101 nm)3, respectively. In this part, successful applications of NEMO 3-D are demonstrated in the atomistic calculation of single-particle electronic states of the following realistically sized nanostructures: 1) self-assembled quantum dots (QDs) including long-range strain and piezoelectricity; 2) stacked quantum dot system as used in quantum cascade lasers; 3) SiGe quantum wells (QWs) for quantum computation; and 4) SiGe nanowires. These examples demonstrate the broad NEMO 3-D capabilities and indicate the necessity of multimillion atomistic electronic structure modeling.

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. In contrast with previous effective mass-based results, the quadratic Stark coefficient obtained from both theories agrees closely with the experiments. 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. This work represents the most sensitive and precise comparison between theory and experiment for single donor spin control. 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.

Valley splitting in strained silicon quantum wells modeled with 2° miscuts, step disorder, and alloy disorder

Valley splitting (VS) in strained SiGe∕Si∕SiGe quantum wells grown on (001) and 2° miscut substrates is computed in a magnetic field. Calculations of flat structures significantly overestimate, while calculations of perfectly ordered structures underestimate experimentally observed VS. Step disorder and confinement alloy disorder raise the VS to the experimentally observed levels. Atomistic alloy disorder is identified as the critical physics, which cannot be modeled with analytical effective mass theory. NEMO-3D is used to simulate up to 106 atoms, where strain is computed in the valence-force field and electronic structure in the sp3d5s* model.

Singlet-triplet relaxation in two-electron silicon quantum dots

We investigate the singlet-triplet relaxation process of a two-electron silicon quantum dot. In the absence of a perpendicular magnetic field, we find that spin-orbit coupling is not the main source of singlet-triplet relaxation. Relaxation in this regime occurs mainly via virtual states, and is due to nuclear hyperfine coupling. In the presence of an external magnetic field perpendicular to the plane of the dot, the spin-orbit coupling is important and virtual states are not required. We find that there can be strong anisotropy for different field directions: parallel magnetic field can increase substantially the relaxation time due to Zeeman splitting, but when the magnetic field is applied perpendicular to the plane, the enhancement of the spin-orbit effect shortens the relaxation time. We find the relaxation to be orders of magnitude longer than for GaAs quantum dots, due to weaker hyperfine and spin-orbit effects.

Coulomb blockade in a coupled nanomechanical electron shuttle.

We demonstrate single electron shuttling through two coupled nanomechanical pendula. The pendula are realized as nanopillars etched out of the semiconductor substrate. Coulomb blockade is found at room temperature, allowing metrological applications. By controlling the mechanical shuttling frequency we are able to validate the different regimes of electron shuttling.

Spin-orbit Splittings in Si/SiGe Quantum Wells: From Ideal Si Membranes to Realistic Hterostructures

We present a calculation of the wavevector-dependent subband level splitting from spin-orbit coupling in Si/SiGe quantum wells. We first use the effective-mass approach, where the splittings are parameterized by separating contributions from the Rashba and Dresselhaus terms. We then determine the parameters by fitting tight-binding numerical results obtained using the quantitative nanoelectronic modeling tool, NEMO-3D. We describe the relevant parameters as a function of applied electric field and well width in our numerical simulations. For a silicon membrane, we find the bulk Rashba parameter to be linear in field,

Electronic Structure of Si/InAs Composite Channels

\alpha = \alpha^1E_z

Electron–nuclear spin transfer in quantum-dot networks

with

Occupancy calculations for quantum-dot-based memory devices

\alpha^1 \simeq 2\times

Unidirectional direct current in coupled nanomechanical resonators by tunable symmetry breaking

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