In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of the different scattering mechanisms to the thermal interface conductance of epitaxial CoSi$_2$-Si interfaces. An important development in the present work is the direct computation of interfacial bonding from density functional perturbation theory (DFPT) and hence the avoidance of commonly used `mixing rules' to obtain the cross-interface force constants from bulk material force constants. Another important algorithmic development is the integration of the recursive Green's function (RGF) method with Büttiker probe scattering that enables computationally efficient simulations of inelastic phonon scattering and its contribution to the thermal interface conductance. First-principles calculations of electron-phonon coupling reveal that cross-interface energy transfer between metal electrons and atomic vibrations in the semiconductor is mediated by delocalized acoustic phonon modes that extend on both sides of the interface, and phonon modes that are localized inside the semiconductor region of the interface exhibit negligible coupling with electrons in the metal. We also provide a direct comparison between simulation predictions and experimental measurements of thermal interface conductance of epitaxial CoSi$_2$-Si interfaces using the time-domain thermoreflectance technique. Importantly, the experimental results, performed across a wide temperature range, only agree well with predictions that include all transport processes: elastic and inelastic phonon scattering, electron-phonon coupling in the metal, and electron-phonon coupling across the interface.
We demonstrate electron cooling in silicon using platinum silicide as a superconductor contact to selectively remove the highest energy electrons. The superconducting critical temperature of bulk PtSi is reduced from around 1 K to 0.79 K using a thin film (10 nm) of PtSi, which enhances cooling performance at lower temperatures and enables electron cooling to be demonstrated from 100 mK to 50 mK.
Metal silicides formed by means of thermal annealing processes are employed as contact materials in microelectronics. Control of the structure of silicide/silicon interfaces becomes a critical issue when the device characteristic size is reduced below a few tens of nanometers. Here we report on silicide clustering occurring within the channel of PtSi/Si/PtSi Schottky barrier transistors. This phenomenon is investigated through atomistic simulations and low-temperature resonant tunneling spectroscopy. Our results provide evidence for the segregation of a PtSi cluster with a diameter of a few na…
Silicides are used extensively in nano- and microdevices due to their low electrical resistivity, low contact resistance to silicon, and their process compatibility. In this work, the thermal interface conductance of TiSi$_2$, CoSi$_2$, NiSi and PtSi are studied using time-domain thermoreflectance. Exploiting the fact that most silicides formed on Si(111) substrates grow epitaxially, while most silicides on Si(100) do not, we study the effect of epitaxy, and show that for a wide variety of interfaces there is no difference in the thermal interface conductance of epitaxial and non-epitaxial sil…
We report experiments on surface nanopatterning of Si targets which are irradiated with 2 keV Ar + ions impinging at near-glancing incidence, under concurrent co-deposition of Au impurities simultaneously extracted from a gold target by the same ion beam. Previous recent experiments by a number of groups suggest that silicide formation is a prerequisite for pattern formation in the presence of metallic impurities. In spite of the fact that Au is known not to form stable compounds with the Si atoms, ripples nonetheless emerge in our experiments with nanometric wavelengths and small amplitudes, …
The spreading of a bilayer gold film propagating outward from gold clusters, which are pinned to clean Si(111), is imaged in real time by low energy electron microscopy. By monitoring the evolution of the boundary of the gold film at fixed temperature, a linear dependence of the spreading radius on time is found. The measured spreading velocities in the temperature range of 800 < T < 930 K varied from below 100 pm/s to 50 nm/s. We show that the spreading rate is limited by the reaction to form Au silicide, and the spreading velocity is likely regulated by the reconstruction of the gold silicid…
Using low energy electron diffraction (LEED), scanning tunnelling microscopy (STM) and x-ray absorption spectroscopy (XAS) techniques, we have studied the first steps of silicon adsorption onto Cu (001) single crystal substrate. For low coverage (~ 0.5 ML) and after annealing at 100°C, STM images and LEED patterns reveal the formation of an ordered quasi commensurate superstructure. From a quantitative analysis of XAS data, we extract the Si-Cu distance and detail the local atomic arrangement of the structure.
We integrate ambipolar quantum dots in silicon fin field-effect transistors using exclusively standard complementary metal-oxide-semiconductor fabrication techniques. We realize ambipolarity by replacing conventional highly-doped source and drain electrodes by a metallic nickel silicide with Fermi level close to the silicon mid-gap position. Such devices operate in a dual mode, either as classical field-effect or single-electron transistor. We implement a classical logic NOT gate at low temperature by tuning two interconnected transistors into opposite polarities. In the quantum regime, we dem…
Recently, cold source transistor (CSFET) with steep-slope subthreshold swing (SS) < 60 mV/decade has been proposed to overcome Boltzmann tyranny in its ballistic regime. However the scattering, especially by inelastic scattering may lead serious SS degradation through cold carrier thermalization. In this study, the electronic excitation/relaxation dynamic process is investigated theoretically by virtue of the state-of-the-art nonadiabatic molecular dynamics (NAMD) method, i.e., the mixed quantum-classical NAMD. The mixed quantum-classical NAMD considers both carrier decoherence and detailed ba…
We report on the electronic transport properties of multiple-gate devices fabricated from undoped silicon nanowires. Understanding and control of the relevant transport mechanisms was achieved by means of local electrostatic gating and temperature dependent measurements. The roles of the source/drain contacts and of the silicon channel could be independently evaluated and tuned. Wrap gates surrounding the silicide-silicon contact interfaces were proved to be effective in inducing a full suppression of the contact Schottky barriers, thereby enabling carrier injection down to liquid-helium tempe…
The electrons and excitons multiple exciton generation dynamics in two silicon clusters, or more specifically the inelastic scattering rates of electronic and excitonic states in the two silicon clusters, Si26 and Si46, are calculated using many-body Green function theory.
Contact resistance and thermal degradation of metal-silicon contacts are challenges in nanoscale CMOS as well as in power device applications. Titanium silicide (TiSi) contacts are commonly used metal-silicon contacts, but are known to diffuse into the active region under high current stress. In this paper we show that a graphenic carbon (C) contact deposited on n-type silicon (C-Si) by CVD, has the same low Schottky barrier height of 0.45 eV as TiSi, but a much improved reliability against high current stress. The C-Si contact is over 100 million times more stable against high current stress …
Due to the lack of two-dimensional silicon-based semiconductors and the fact that most of the components and devices are generated on single-crystal silicon or silicon-based substrates in modern industry, designing two-dimensional silicon-based semiconductors is highly desired. With the combination of a swarm structure search method and density functional theory in this work, a quaternary compound SiBCN with graphene-like structure is found and displays a wide direct band gap as expected. The band gap is of ~2.63 eV which is just between ~2.20 and ~3.39 eV of the highlighted semiconductors SiC…
Titanium silicide islands have been formed by the ultrahigh vacuum deposition of thin films of titanium (< 2 nm) on atomically clean Si(100) substrates followed by annealing to ~800 degrees C. Scanning tunneling microscopy (STM) and scanning tunneling spectroscopy have been performed on these islands to record current-voltage (I-V) curves. Because each island forms a double barrier tunnel junction (DBTJ) structure with the STM tip and the substrate, they would be expected to exhibit single electron tunneling (SET) according to the orthodox model of SET. Some of the islands formed are small eno…
Real time electron microscopy observation on morphological changes in gold nano structures deposited on Si (100) surfaces as a function of annealing temperatures has been reported. Two types of interfaces with the substrate silicon were used prior to gold thin film deposition: (i) without native oxide and on ultra-clean reconstructed Si surfaces and (ii) with native oxide covered Si surfaces. For a \approx 2.0 nm thick Au films deposited on reconstructed Si(100) surfaces using molecular beam epitaxy method under ultra high vacuum conditions, aligned four-fold symmetric nanogold silicide struct…
We present a theory of current conduction through buckyball(C60) molecules on silicon by coupling a density functional treatment of the molecular levels embedded in silicon with a non-equilibrium Green's function (NEGF) treatment of quantum transport. Several experimental variations in conductance-voltage(G-V) characteristics are quantitatively accounted for by varying the detailed molecule-silicon bonding geometries. We identify how variations in contact surface microstructure influence the number, positions and shapes of the conductance peaks, while varying separations of the scanning probe …
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent transmission from which we evaluate the mobility. We validate our approach by comparing to mobilities and conductivies obtained by the Boltzmann transport equation (BTE) for different bulk and one-dimensional systems. For bulk silicon and gold we successfully compare against experimental values. We discuss limitations and advantages of each of the computational app…
The traditional atomistic Green's function (AGF) was formulated in the harmonic regime, preventing it from capturing the role of anharmonicity in interfacial thermal transport. Incorporating anharmonicity into AGF has long been desired but remains challenging. We developed a rigorous anharmonic AGF model to incorporate anharmonicity at interfaces in 3-D structures with first-principles force constants. Thermal conductance of silicon- and aluminum-based interfaces is significantly enhanced resulting from the new channels opened by inelastic scattering. This work represents a major step forward …
In this work, we present a quantum mechanical approach for the simulation of Si/SiO2 interface roughness scattering in silicon nanowire transistors (SNWTs). The simulation domain is discretized with a three-dimensional (3D) finite element mesh, and the microscopic structure of the Si/SiO2 interface roughness is directly implemented. The 3D Schrodinger equation with open boundary conditions is solved by the non-equilibrium Green's function method together with the coupled mode space approach. The 3D electrostatics in the device is rigorously treated by solving a 3D Poisson equation with the fin…
We explore ballistic regime quantum transport characteristics of oxide-embedded crossing and kinked silicon nanowires (NWs) within a large-scale empirical pseudopotential electronic structure framework, coupled to the Kubo-Greenwood transport analysis. A real-space wave function study is undertaken and the outcomes are interpreted together with the findings of ballistic transport calculations. This reveals that ballistic transport edge lies tens to hundreds of millielectron volts above the lowest unoccupied molecular orbital, with a substantial number of localized states appearing in between, …
Temperature-dependent thermal conductivity of epitaxial silicon nano-crystalline (SiNC) structures composed of nanometer-sized grains separated by ultra-thin silicon-oxide (SiO2) films is measured by the time domain thermoreflectance technique in the range from 50 to 300 K. Thermal conductivity of SiNC structures with grain size of 3 nm and 5 nm is anomalously low at the entire temperature range, significantly below the values of bulk amorphous Si and SiO2. Phonon gas kinetics model, with intrinsic transport properties obtained by first-principles-based anharmonic lattice dynamics and phonon t…
The low thermal conductivity of silicon nanostructures, with respect to bulk silicon, opens excellent possibilities for thermoelectric applications because it will enable the use of silicon for the high efficient direct conversion of wasted heat into electrical power. This paves the way for the application of silicon devices for energy scavenging and green energy harvesting. We present a device with a large number of nanostructures suspended on a silicon substrate. Top-down techniques for device fabrication based on advanced lithography and anisotropic etching will be discussed. FEM simulation…
Wave effects of phonons can give rise to controllability of heat conduction beyond that by particle scattering at surfaces and interfaces. In this work, we propose a new class of 3D nanostructure: a silicon-nanowire-cage (SiNWC) structure consisting of silicon nanowires (SiNWs) connected by nano-cross-junctions (NCJs). We perform equilibrium molecular dynamics (MD) simulations, and find an ultralow value of thermal conductivity of SiNWC, 0.173 Wm-1K-1, which is one order lower than that of SiNWs. By further modal analysis and atomistic Green's function calculations, we identify that the large …
The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi-infinite aluminum nano-chains have been investigated by using the density functional theory (DFT) combined with the non-equilibrium Green function (NEGF) method. Electronic transport computations have been carried out in the bias voltage range valued from 0.0 to +2.0 V divided by 0.1 V step-sized intervals and under the gate potentials including -3.0, 0.0 and +3.0 V. The Current-bias curves at the considered bias and gates potential show regions with negative differential resistance (NDR). The eff…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta functions weighted by appropriate factors. These factors are found from multipole expansion of atomic potentials in the crystal lattice, with considering effects such as screening. Fourier transform was then applied to describe the wave function in reciprocal space. Sampling can be uniform or non-uniform throughout space; however rate and interval optimization …
Phonon transport across a vacuum gap separating intrinsic silicon crystals is predicted via the atomistic Green's function method combined with first-principles calculations of all interatomic force constants. The overlap of electron wave functions in the vacuum gap generates weak covalent interaction between the silicon surfaces, thus creating a pathway for phonons. Phonon transport, dominated by acoustic modes, exceeds near-field radiation for vacuum gaps smaller than ~ 1 nm. The first-principles-based approach proposed in this work is critical to accurately quantify the contribution of phon…
Understanding phonon transport mechanisms in nanostructures is of great importance for delicately tailoring thermal properties. Combining phonon particle and wave effects through different strategies, previous studies have obtained ultra-low thermal conductivity in nanostructures. However, phonon particle and wave effects are coupled together, that is their individual contributions to phonon transport cannot be figured out. Here, we present how to quantify the particle and wave effects on phonon transport by combining Monte Carlo and atomic green function methods. We apply it to 1D silicon nan…
We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic structures of the impurities, evaluate their formation energies and assess their abundance in realistic samples. We find that nitrogen, as well as oxygen and hydrogen, are trapped at silicon impurities, considerably altering the electronic properties of the system. Furthermore, we show that nitrogen doping can induce local magnetic moments resulting in spin-dependent transport properties, even though neither silicon n…
We consider the electronic transport properties of phosphorus (P) doped silicon nanowires (SiNWs). By combining ab initio density functional theory (DFT) calculations with a recursive Green's function method, we calculate the conductance distribution of up to 200 nm long SiNWs with different distributions of P dopant impurities. We find that the radial distribution of the dopants influences the conductance properties significantly: Surface doped wires have longer mean-free paths and smaller sample-to-sample fluctuations in the cross-over from ballistic to diffusive transport. These findings ca…
We report on a theoretical study of quantum charge transport in atomistic models of silicon nanowires with surface roughness-based disorder. Depending on the nanowires features (length, roughness profile) various conduction regimes are explored numerically by using efficient real space order N computational approaches of both Kubo-Greenwood and Landauer-Buttiker transport frameworks. Quantitative estimations of the elastic mean free paths, charge mobilities and localization lengths are performed as a function of the correlation length of the surface roughness disorder. The obtained values for …
We study the effects of charged impurity scattering on the electronic transport properties of <110>-oriented Si nanowires in a gate-all-around geometry, where the impurity potential is screened by the gate, gate oxide and conduction band electrons. The electronic structure of the doped nanowires is calculated with a tight-binding method and the transport properties with a Landauer-Buttiker Green functions approach and the linearized Boltzmann transport equation (LBTE) in the first Born approximation. Based on our numerical results we argue that: (1) There are large differences between Phosphor…
Silicene, a hexagonal buckled 2-D allotrope of silicon, shows potential as a platform for numerous new applications, and may allow for easier integration with existing silicon-based microelectronics than graphene. Here, we show that silicene could function as an ultrafast electrical DNA sequencing device. We investigated the stability of this novel nano-bio system, its electronic properties and the pronounced effects on the transverse electronic transport, i.e., changes in the transmission and the conductance caused by adsorption of each nucleobase, explored by us through the non-equilibrium G…
Conductance of silicon nanotube junctions in high magnetic fields
University of Warsaw（华沙大学）；CIC nanoGUNE（nanoGUNE研究中心）；Autonomous University of Yucatan（尤卡坦自治大学）；Simune Atomistics（Simune原子学公司）；Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST（加泰罗尼亚纳米科学和纳米技术研究所（ICN2），西班牙国家研究委员会和巴塞罗那独立系统研究所）；Warsaw University of Technology（华沙理工大学）；BCMaterials, Basque Center for Materials, Applications and Nanostructures, UPV/EHU Science Park（巴斯克材料、应用和纳米结构中心，巴斯克国立埃斯托大学科学园）；Ikerbasque, Basque Foundation for Science（伊克尔巴斯科，巴斯克科学基金会）
This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known aspects of the fundamental NEGF theory for a system of interacting electrons, photons and phonons with relevance for the simulation of optoelectronic devices and introduces at the same time new approaches to the theoretical description of the elementary processes of photovoltaic device operation, such as photogeneration via coherent excitonic absorption, phonon-me…
The influence of local oxidation in silicon nanowires on hole transport, and hence the effect of varying the oxidation state of silicon atoms at the wire surface, is studied using density functional theory in conjunction with a Green's function scattering method. For silicon nanowires with growth direction along [110] and diameters of a few nanometers, it is found that the introduction of oxygen bridging and back bonds does not significantly degrade hole transport for voltages up to several hundred millivolts relative to the valence band edge. As a result, the mean free paths are comparable to…
First-order perturbation theory and many-body Green function analysis are used to quantify the influence of size, surface reconstruction and surface treatment on exciton transport between small silicon quantum dots. Competing radiative processes are also considered in order to determine how exciton transport efficiency is influenced. The analysis shows that quantum confinement causes small (~1 nm) Si quantum dots to exhibit exciton transport efficiencies far exceeding that of their larger counterparts. We also find that surface reconstruction significantly influences the absorption cross secti…
We compute the contact resistances $R_{\rm c}$ in trigate and FinFET devices with widths and heights in the 4 to 24 nm range using a Non-Equilibrium Green's Functions approach. Electron-phonon, surface roughness and Coulomb scattering are taken into account. We show that $R_{\rm c}$ represents a significant part of the total resistance of devices with sub-30 nm gate lengths. The analysis of the quasi-Fermi level profile reveals that the spacers between the heavily doped source/drain and the gate are major contributors to the contact resistance. The conductance is indeed limited by the poor ele…
Introducing hierarchical disorder from multiple defects into materials through nanostructuring is one of the most promising directions to achieve extremely low thermal conductivities and thus improve thermoelectric performance. The success of nanostructuring relies on charge carriers having shorter mean-free-paths than phonons so that the latter can be selectively scattered. Nevertheless, introducing disorder into a material often comes at the expense of scattering charge carriers as well as phonons. In order to determine the tradeoff between the degradation of the lattice thermal conductivity…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First, from the harmonic, cubic, and quartic force constants we construct a force field for molecular dynamics (MD). It is exact in the limit of small atomic displacements and thus does not suffer from inaccuracies inherent in semi-empirical potentials such as Stillinger-Weber's. By using the Green-Kubo (GK) formula and molecular dynamics simulations, we extract t…
A first-principle model is proposed to study the electrostatic properties of a double-gated silicon slab of nano scale in the framework of density functional theory. The applied gate voltage is approximated as a variation of the electrostatic potential on the boundary of the supercell enclosing the system. With the electron density estimated by the real space Green's functions, efficient multigrid and fast Fourier Poisson solvers are employed to calculate the electrostatic potential from the charge density. In the representation of localized SIESTA linear combination of atomic orbitals, the Ko…
Nuclear spins were among the first physical platforms to be considered for quantum information processing, because of their exceptional quantum coherence and atomic-scale footprint. However, their full potential for quantum computing has not yet been realized, due to the lack of methods to link nuclear qubits within a scalable device combined with multi-qubit operations with sufficient fidelity to sustain fault-tolerant quantum computation. Here we demonstrate universal quantum logic operations using a pair of ion-implanted 31P donor nuclei in a silicon nanoelectronic device. A nuclear two-qub…
