Marek Korkusinski

Atomistic Simulation of Realistically Sized Nanodevices Using NEMO 3-D—Part I: Models and Benchmarks

Device physics and material science meet at the atomic scale of novel nanostructured semiconductors, and the distinction between new device or new material is blurred. Not only the quantum-mechanical effects in the electronic states of the device but also the granular atomistic representation of the underlying material are important. Approaches based on a continuum representation of the underlying material typically used by device engineers and physicists become invalid. Ab initio methods used by material scientists typically do not represent the band gaps and masses precisely enough for device design, or they do not scale to realistically large device sizes. The plethora of geometry, material, and doping configurations in semiconductor devices at the nanoscale suggests that a general nanoelectronic modeling tool is needed. The 3-D NanoElectronic MOdeling (NEMO 3-D) tool has been developed to address these needs. Based on the atomistic valence force field and a variety of nearest neighbor tight-binding models (e.g., s, sp3s*, and sp3d5s*), NEMO 3-D enables the computation of strain and electronic structure for more than 64 and 52 million atoms, corresponding to volumes of (110 nm)3 and (101 nm)3, respectively. The physical problem may involve very large scale computations, and NEMO 3-D has been designed and optimized to be scalable from single central processing units to large numbers of processors on commodity clusters and supercomputers. NEMO 3-D has been released with an open-source license in 2003 and is continually developed by the Network for Computational Nanotechnology (NCN). A web-based online interactive version for educational purposes is freely available on the NCN portal ( http://www.nanoHUB.org). In this paper, theoretical models and essential algorithmic and computational components that have been used in the development and successful deployment of NEMO 3-D are discussed.

Stability Diagram of a Few-Electron Triple Dot

Individual and coupled quantum dots containing one or two electrons have been realized and are regarded as components for future quantum information circuits. In this Letter we map out experimentally the stability diagram of the few-electron triple dot system, the electron configuration map as a function of the external tuning parameters, and reveal experimentally for the first time the existence of quadruple points, a signature of the three dots being in resonance. In the vicinity of these quadruple points we observe a duplication of charge transfer transitions related to charge and spin reconfigurations triggered by changes in the total electron occupation number. The experimental results are largely reproduced by equivalent circuit analysis and Hubbard models. Our results are relevant for future quantum mechanical engineering applications within both quantum information and quantum cellular automata architectures.

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.

Magnetism and Correlations in Fractionally Filled Degenerate Shells of Graphene Quantum Dots

We show that the ground state and magnetization of the macroscopically degenerate shell of electronic states in triangular gated graphene quantum dots depends on the filling fraction of the shell. The effect of degeneracy, finite size, and electron-electron interactions are treated nonperturbatively using a combination of density functional theory, tight-binding, Hartree-Fock and configuration interaction methods. We show that electronic correlations play a crucial role in determining the nature of the ground state as a function of filling fraction of the degenerate shell at the Fermi level. We find that the half-filled charge neutral shell leads to full spin polarization but this magnetic moment can be completely destroyed by adding a single electron.

Physics of lateral triple quantum-dot molecules with controlled electron numbers

We review the recent progress in theory and experiments with lateral triple quantum dots with controlled electron numbers down to one electron in each dot. The theory covers electronic and spin properties as a function of topology, number of electrons, gate voltage and external magnetic field. The orbital Hunds rules and Nagaoka ferromagnetism, magnetic frustration and chirality, interplay of quantum interference and electron-electron interactions and geometrical phases are described and related to charging and transport spectroscopy. Fabrication techniques and recent experiments are covered, as well as potential applications of triple quantum-dot molecule in coherent control, spin manipulation and quantum computation.

Response spectra from mid- to far-infrared, polarization behaviors, and effects of electron numbers in quantum-dot photodetectors

Photoresponse characteristics of InAs/GaAs self-assembled quantum-dot infrared photodetectors in a wide spectral region from the mid- to far-infrared are reported. Clear polarization behaviors with a dominant P-polarized response in the mid-infrared and a strong S-response in the far infrared are shown. These behaviors can be qualitatively understood in view of the quantum-dot shape of a large in-plane diameter and a small height in the growth direction. With a set of three samples, effects of the number of electrons per dot on the spectra are investigated.

Topological Hunds rules and the electronic properties of a triple lateral quantum dot molecule

We analyze theoretically and experimentally the electronic structure and charging diagram of three coupled lateral quantum dots filled with electrons. Using the Hubbard model and real-space exact diagonalization techniques we show that the electronic properties of this artificial molecule can be understood using a set of topological Hunds rules. These rules relate the multi-electron energy levels to spin and the inter-dot tunneling

Approximate bandstructures of semiconductor alloys from tight-binding supercell calculations

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Collapse of the spin-singlet phase in quantum dots

, and control charging energies. We map out the charging diagram for up to N=6 electrons and predict a spin-polarized phase for two holes. The theoretical charging diagram is compared with the measured charging diagram of the gated triple-dot device.

Strain and band edges in single and coupled cylindrical InAs/GaAs and InP/InGaP self-assembled quantum dots

Alloys such as AlGaAs, InGaAs, and SiGe find widespread usage in nanoelectronic devices such as quantum dots and nanowires. For these devices, in which the carriers probe nanometre-scale local disorder, the commonly employed virtual crystal approximation (VCA) is inadequate. Although the VCA produces small-cell E(k) relations it fails to include local disorder. In contrast, random-alloy supercell calculations do include local disorder but only deliver band extrema and supercell (not small cell) E(k) relations. Small-cell E(k) relations are, however, needed to interpret transport parameters such as effective masses. This work presents a method to extract the necessary approximate small-cell E(k) relations from the disordered supercell states. The method is applied to AlGaAs and gives significantly improved energy gaps versus the VCA, as well as approximate effective masses. The results illuminate the bowing of the Γ-valley gap and the good agreement with bulk experimental data shows that this method is well suited for nanodevices.