James C. Greer
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View article: Untangling Strongly and Weakly Interacting Configurations in Many-electron Wave Functions
Untangling Strongly and Weakly Interacting Configurations in Many-electron Wave Functions Open
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent co…
View article: CMOS-enabled Activation Functions for Low-power Hardware Neural Networks
CMOS-enabled Activation Functions for Low-power Hardware Neural Networks Open
A hardware neuron that can generate a broad class of activation functions is introduced. The requirements on the explicit form of activation functions within neural networks is not stringent. It is shown that the use of standard transistor…
View article: CMOS-enabled Activation Functions for Low-power Hardware Neural Networks
CMOS-enabled Activation Functions for Low-power Hardware Neural Networks Open
A hardware neuron that can generate a broad class of activation functions is introduced. The requirements on the explicit form of activation functions within neural networks is not stringent. It is shown that the use of standard transistor…
View article: Charge-carrier dynamics for silicon oxide tunneling junctions mediated by local pinholes
Charge-carrier dynamics for silicon oxide tunneling junctions mediated by local pinholes Open
Summary: Tunnel oxide passivating contact (TOPCon) technology has attracted much attention in the crystalline silicon (c-Si) photovoltaic (PV) community due to overwhelming advantages for device efficiency and cost. However, fundamental de…
View article: Top-Gated Carbon Nanotube FETs from Quantum Simulations: Comparison with Experiments
Top-Gated Carbon Nanotube FETs from Quantum Simulations: Comparison with Experiments Open
We present quantum simulations of carbon nanotube field-effect transistors (CNT-FETs) based on top-gated architectures and compare to electrical characterization on devices with 15 nm channel lengths. A non-equilibrium Green's function (NE…
View article: Electronic properties of bismuth nanostructures
Electronic properties of bismuth nanostructures Open
The passivation of thin Bi(1 1 1) films with hydrogen and oxide capping\nlayers is investigated from first principles. Considering termination-related\nchanges of the crystal structure, we show how the bands and density of states\nare affe…
View article: Effect of strain and many-body corrections on the band inversions and topology of bismuth
Effect of strain and many-body corrections on the band inversions and topology of bismuth Open
The electronic band structure of Bi is calculated using state of the art\nelectronic structure methods, including density functional theory and\nG$_0$W$_0$ quasiparticle approximations. The delicate ordering of states at the\nL point of th…
View article: Top-Gated Carbon Nanotube FETs from Quantum Simulations: Comparison with Experiments
Top-Gated Carbon Nanotube FETs from Quantum Simulations: Comparison with Experiments Open
We present quantum simulations of carbon nanotube field-effect transistors\n(CNT-FETs) based on top-gated architectures and compare to electrical\ncharacterization on devices with 15 nm channel lengths. A non-equilibrium\nGreen's function …
View article: Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction
Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction Open
One means for describing electron transport across single molecule tunnel junctions (MTJs) is to use density functional theory (DFT) in conjunction with a nonequilibrium Green’s function formalism. This description relies on interpreting s…
View article: Structural modification of thin Bi(1 1 1) films by passivation and native oxide model
Structural modification of thin Bi(1 1 1) films by passivation and native oxide model Open
The structure of thin terminated Bi(1 1 1) films of approximately 1nm thickness is investigated from first principles. Our density functional theory calculations show that covalent bonds to the surface can change the orientation of the fil…
View article: Epitaxial Stabilisation of ${\bf \mathrm{Ge_{1-x}Sn_x}}$ Alloys
Epitaxial Stabilisation of ${\bf \mathrm{Ge_{1-x}Sn_x}}$ Alloys Open
The thermodynamic stability of germanium tin $\mathrm{Ge_{1-x}Sn_x}$ alloys is investigated across the composition range $0 \le x \le 1$ by applying density functional theory (DFT) together with the cluster expansion formalism (CE). It is …
View article: Properties of homo- and hetero-Schottky junctions from first principle calculations
Properties of homo- and hetero-Schottky junctions from first principle calculations Open
Electronic structure calculations for a homo-material semimetal (thick Sn)/semiconductor (thin Sn) heterodimensional junction and two conventional metal (Ag or Pt)/silicon hetero-material junctions are performed. Charge distributions and l…
View article: Oxide removal and stabilization of bismuth thin films through chemically bound thiol layers
Oxide removal and stabilization of bismuth thin films through chemically bound thiol layers Open
Functionalisation of bismuth thin films with alkane thiols for oxide removal and passivation.
View article: Reinventing solid state electronics: Harnessing quantum confinement in bismuth thin films
Reinventing solid state electronics: Harnessing quantum confinement in bismuth thin films Open
Solid state electronics relies on the intentional introduction of impurity atoms or dopants into a semiconductor crystal and/or the formation of junctions between different materials (heterojunctions) to create rectifiers, potential barrie…
View article: First principles modeling of defects in the Al2O3/In0.53Ga0.47As system
First principles modeling of defects in the Al2O3/In0.53Ga0.47As system Open
Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In0.53Ga0.47As and for models of the In0.53Ga0…
View article: Electronic structure tuning via surface modification in semimetallic nanowires
Electronic structure tuning via surface modification in semimetallic nanowires Open
Electronic structure properties of nanowires (NWs) with diameters of 1.5 and 3 nm based on semimetallic α − Sn are investigated by employing density functional theory and perturbative GW methods. We explore the dependence of electron affin…
View article: Electronic and structural properties of rhombohedral [1 1 1] and [1 1 0] oriented ultra-thin bismuth nanowires
Electronic and structural properties of rhombohedral [1 1 1] and [1 1 0] oriented ultra-thin bismuth nanowires Open
Structures and electronic properties of rhombohedral [1 1 1] and [1 1 0] bismuth nanowires are calculated with the use of density functional theory. The formation of an energy band gap from quantum confinement is studied and to improve est…
View article: A Semimetal Nanowire Rectifier: Balancing Quantum Confinement and Surface Electronegativity
A Semimetal Nanowire Rectifier: Balancing Quantum Confinement and Surface Electronegativity Open
For semimetal nanowires with diameters smaller than a few tens of nanometers, a semimetal-to-semiconductor transition is observed as the emergence of an energy band gap resulting from quantum confinement. Quantum confinement in a semimetal…
View article: Effect of strain, thickness, and local surface environment on electron transport properties of oxygen-terminated copper thin films
Effect of strain, thickness, and local surface environment on electron transport properties of oxygen-terminated copper thin films Open
Electron transport is studied in surface oxidized single-crystal copper thin\nfilms with a thickness of up to 5.6 nm by applying density functional theory\nand density functional tight binding methods to determine electron transport\nprope…
View article: Electron transport properties of sub-3-nm diameter copper nanowires
Electron transport properties of sub-3-nm diameter copper nanowires Open
Density functional theory and density functional tight-binding are applied to model electron transport in copper nanowires of approximately 1 nm and 3 nm diameters with varying crystal orientation and surface termination. The copper nanowi…
View article: A sub kBT/q semimetal nanowire field effect transistor
A sub kBT/q semimetal nanowire field effect transistor Open
The key challenge for nanoelectronics technologies is to identify the designs that work on molecular length scales, provide reduced power consumption relative to classical field effect transistors (FETs), and that can be readily integrated…
View article: Erratum: “Energies of the <i>X-</i> and <i>L</i>-valleys in In0.53Ga0.47As from electronic structure calculations” [J. Appl. Phys. <b>119</b>, 055707 (2016)]
Erratum: “Energies of the <i>X-</i> and <i>L</i>-valleys in In0.53Ga0.47As from electronic structure calculations” [J. Appl. Phys. <b>119</b>, 055707 (2016)] Open
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View article: Electron transport properties of sub-3-nm diameter copper nanowires
Electron transport properties of sub-3-nm diameter copper nanowires Open
Density functional theory and density functional tight-binding are applied to\nmodel electron transport in copper nanowires of approximately 1 nm and 3 nm\ndiameters with varying crystal orientation and surface termination. The copper\nnan…