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 Kohn-Sham equation is established and solved self-consistently for the wavefunction of the system in the local density approximation. The transmission for ballistic transport across the atomic silicon slab at small bias is calculated. The charge distribution and electrostatic potential profile in the silicon slab versus the gate voltage are then analyzed with the help of the equivalent capacitive model. Quantum confinement and short gate effects are observed and discussed.
In the present work, we have investigated the quantum transport in n Si junction less nanowire field effect transistors using 3 D, full band atomistic sp3d5s spin orbital coupled tight binding method. We have investigated the IDS VGS transfer characteristics, IDS VDS output characteristics, ON current, OFF current leakage, subthreshold swing and energy position resolved electron density spectrum Gn x, E in n Si junction less nanowire field effect transistors. We also study IDS VGS transfer characteristics with variation of High K gate materials. Quantum mechanical simulation is performed on th…
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 l…
In this paper, we demonstrate by simulation the general usability of an electrostatically doped and electrically reconfigurable planar field-effect transistor (FET) structure. The device concept is partly based on our already published and fabricated silicon nanowire 3D-FET technology. The technological key features of this general purpose FET contain Schottky S/D junctions on a silicon-on-insulator (SOI) substrate additionally enabling high-temperature operation of the proposed device. The transistors charge carrier type, i.e. n- or ptype FET, is electrically switchable on the fly by applying…
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for model systems of increasing complexity, both neutral and charged, and with either open or periodic boundary conditions. This allows to correctly interpret results of classical atomistic simulations which are directly affected by the appearance of these potentials. We demonstrate our approach at the example of a strontium titanite (SrTiO$_3$) supercell conta…
Extended Huckel theory (EHT) along with NEGF (Non-equilibrium Green's function formalism) has been used for modeling coherent transport through molecules. Incorporating dephasing has been proposed to theoretically reproduce experimental characteristics for such devices. These elastic and inelastic dephasing effects are expected to be important in quantum devices with the feature size around 10nm, and hence an efficient and versatile solver is needed. This model should have flexibility to be applied to a wide range of nano-scale devices, along with 3D electrostatics, for arbitrary shaped contac…
We calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schrödinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the one-dimensional electrostatics along the ribbon length. Band-bending and doping effects strongly influence the transport properties, giving rise to conductance asymmetries and a selective suppression of the subband formation. Junction electrostatics and p-type characteristics drive the conduction mechanism in the case of high work function Au, Pd and Pt electrodes, while …
Dual-gate electrostatic modulation gives an attractive approach for transistors performance improvement, threshold voltage (Vth) and operation mode modulation, which is favorable for chemical sensor and logic applications. Here, a self-aligned junctionless semiconducting oxide channels are dual-gate electrostatic modulated by solution-processed chitosan-based proton conductors on paper substrates. The low-voltage junctionless paper transistors can be effectively tuned from depletion mode to enhancement mode by the second in-plane gate. OR logic gate was experimentally demonstrated on such dual…
The impact of electrostatic doping level on the dissipative transport of Armchair GNR-TFET is studied using the Quantum Perturbation Theory (QPT) with the Extended Lowest Order Expansion (XLOE) implementation method. Results show that the doping level of the source and drain sides of the GNR-TFET has a significant impact on the phonon contribution to the carrier transport process. Unlike in other similar studies, where phonons are believed to have a constant detrimental influence on the ION/IOFF ratio and Subthreshold Swing (SS) of the TFET devices due to the phonon absorption-assisted tunneli…
In this work we present an ab-initio study of electronic properties of 1 dimensional (1D) core-shell nanostructures made of MS2 (MoS2, WS2) or BN armchair nanotube encapsulated carbon nanotubes (CNT). With local density approximation (LDA) in density functional theory (DFT) we calculate the bandstructure, carrier effective masses, various fundamental electrostatic features and optical absorption in such core-shell tubes. The carrier transport in these structures are important for nanoelectronics applications and are studied with the Greens function formalism. Simulations show a moderate indire…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that make these materials of critical importance. Examples include solid electrolytes that conduct current through the motion of charged point defects, and complex oxide ferroelectrics that display multifunctionality through the motion of domain wall defects. Therefore, it is important to understand the structure of defects and their response to electrical and me…
The performance of field effect transistors based on an single graphene ribbon with a constriction and a single back gate are studied with the help of atomistic models. It is shown how this scheme, unlike that of traditional carbon-nanotube-based transistors, reduces the importance of the specifics of the chemical bonding to the metallic electrodes in favor of the carbon-based part of device. The ultimate performance limits are here studied for various constriction and metal-ribbon contact models. In particular we show that, even for poorly contacting metals, properly taylored constrictions ca…
We develop a theoretical model for how organic molecules can control the electronic and transport properties of an underlying transistor channel to whose surface they are chemically bonded. The influence arises from a combination of long-ranged dipolar electrostatics due to the molecular head-groups, as well as short-ranged charge transfer and interfacial dipole driven by equilibrium band-alignment between the molecular backbone and the reconstructed semiconductor surface atoms.
A computationally efficient mode space simulation method for atomistic simulation of a graphene nanoribbon field-effect transistor in the ballistic limits is developed. The proposed simulation scheme, which solves the nonequilibrium Green's function coupled with a three dimensional Poisson equation, is based on the atomistic Hamiltonian in a decoupled mode space. The mode space approach, which only treats a few modes (subbands), significantly reduces the simulation time. Additionally, the edge bond relaxation and the third nearest neighbor effects are also included in the quantum transport sol…
Long-range electrostatics in atomistic machine learning: a physical perspective
Università degli Studi di Modena e Reggio Emilia（摩德纳与雷焦艾米利亚大学）；CNR-NANO S3（意大利国家研究委员会纳米研究所S3）；Delft University of Technology（代尔夫特理工大学）；Climate Safety and Security Centre, TU Delft The Hague Campus（代尔夫特理工大学海牙校区气候安全与中心）；Scuola Internazionale Superiore di Studi Avanzati (SISSA)（高等国际研究学院）；Sorbonne Université（索邦大学）；CNRS（法国国家科学研究中心）
The valley degree of freedom in many-valley semiconductors provides a new paradigm for storing and processing information in valleytronic and quantum-computing applications. Achieving practical devices require all-electric control of long-lived valley-polarized states, without the use of strong external magnetic fields. Attributable to the extreme strength of the carbon-carbon bond, diamond possesses exceptionally stable valley states which provides a useful platform for valleytronic devices. Using ultra-pure single-crystalline diamond, we here demonstrate electrostatic control of valley-curre…
In this paper, we demonstrate by simulation the feasibility of electrostatically doped and therefore reconfigurable planar field-effect-transistor (FET) structure which is based on our already fabricated and published Si-nanowire (SiNW) devices. The technological cornerstones for this dual-gated general purpose FET contain Schottky S/D junctions on a silicon-on-insulator (SOI) substrate. The transistor type, i.e. n-type or p-type FET, is electrically selectable on the fly by applying an appropriate control-gate voltage which significantly increases the versatility and flexibility in the design…
Atomistic density functional theory (DFT) calculations of the capacitance between a metallic cylindric gate and a carbon nanotube (CNT) are reported. Results stressing the predominant effect of quantum capacitance in limiting or even enhancing screening properties of the CNT are shown. Other contributions to the quantum capacitance beyond the electronic density of state (DOS) are pointed out. Negative values of the quantum capacitance are obtained for low-density systems, which correspondingly over-screen the gate field. This unconventional behavior of the quantum capacitance is related to the…
The performance of ultra-wide band gap materials like $β$-Ga$_\mathrm{2}$O$_\mathrm{3}$ is critically dependent on achieving high average electric fields within the active region of the device. In this report, we show that high-k gate dielectrics like BaTiO$_\mathrm{3}$ can provide an efficient field management strategy by improving the uniformity of electric field profile in the gate-drain region of lateral field effect transistors. Using this strategy, we were able to achieve high average breakdown fields of 1.5 MV/cm and 4 MV/cm at gate-drain spacing (L$_\mathrm{gd}$) of 6 um and 0.6 um res…
Topological-Insulator Heterophase Gate Stacks for Transistor Electrostatics
Gwangju Institute of Science and Technology（光州科学技术院）；Ulsan National Institute of Science and Technology（蔚山科学技术院）；Aalto University（阿尔托大学）；VTT Technical Research Centre of Finland Ltd.（芬兰技术研究中心有限公司）；Sungkyunkwan University（成均馆大学）；Korea Research Institute of Chemical Technology（韩国化学技术研究所）；OtaNano-Nanomicroscopy Center, Aalto University（阿尔托大学奥塔纳米显微镜中心）；Yonsei University（延世大学）；Beijing Institute of Technology（北京理工大学）；Nanyang Technological University（南洋理工大学）；Arizona State University（亚利桑那州立大学）；Seoul National University（首尔国立大学）；University of Cambridge（剑桥大学）
We describe two different modes for electronically detecting an adsorbed molecule using a nanoscale transistor. The attachment of an ionic molecular target shifts the threshold voltage through modulation of the depletion layer electrostatics. A stronger bonding between the molecule and the channel, involving actual overlap of their quantum mechanical wavefunctions, leads to scattering by the molecular traps that creates characteristic fingerprints when scanned with a backgate. We describe a theoretical approach to model these transport characteristics.
Armchair nanotubes of MoS2 and WS2 offer a sizeable band gap, with the advantage of a one dimensional (1D) electronic material, but free from edge roughness and thermodynamic instability of nanoribbons. Use of such semiconducting MX2 (MoS2, WS2) armchair nanotubes (NTs) in conjunction with metallic carbon nanotubes (CNT) could prove useful for nanoelectronics and photonics applications. In this work atomistic simulations of MoS2 NT-CNT and WS2 NT-CNT junctions are carried out to study the physics of such junctions. With density functional theory (DFT) we study the carrier density distribution,…
Machine-learned interatomic potentials based on local environment descriptors represent a transformative leap over traditional potentials based on rigid functional forms in terms of prediction accuracy. However, a challenge in their application to ionic systems is the treatment of long-ranged electrostatics. Here, we present a highly accurate electrostatic Spectral Neighbor Analysis Potential (eSNAP) for ionic $α$-\ce{Li3N}, a prototypical lithium superionic conductor of interest as a solid electrolyte or coating for rechargeable lithium-ion batteries. We show that the optimized eSNAP model su…
We improvise a novel approach to carry out first-principles simulations of graphene-based vertical field effect tunneling transistors that consist of a graphene$|${\it h}-BN$|$graphene multilayer structure. Within the density functional theory framework, we exploit the effective screening medium (ESM) method to properly treat boundary conditions for electrostatic potentials and investigate the effect of gate voltage. The distribution of free carriers and the band structure of both top and bottom graphene layers are calculated self-consistently. The dielectric properties of {\it h}-BN thin film…
We propose and analyze a four-terminal metal-semiconductor device that uses hot-electron transport through thin ferromagnetic films to inject and detect a charge-coupled spin current transported through the conduction band of an arbitrary semiconductor. This provides the possibility of realizing a spin field-effect-transistor in Si, using electrostatic transit-time control in a perpendicular magnetic field, rather than Rashba effect with spin-orbit interaction.
Realization of logic circuits from graphene is very attractive for high-speed nanoelectronics. However, the intrinsic ambipolar nature hinders the formation of graphene logic devices with the conventional complementary architecture. Using electrostatic doping modulation, we show here a facile method to control the charge neutrality points and form a complementary-like structure, in which the ambipolar conduction is used as a benefit rather than a drawback to construct logic devices. A band gap is also introduced in the channels to improve the switching ratio of the graphene transistors. For th…
We have fabricated air-stable n-type, ambipolar carbon nanotube field effect transistors (CNFETs), and used them in nanoscale memory cells. N-type transistors are achieved by annealing of nanotubes in hydrogen gas and contacting them by cobalt electrodes. Scanning gate microscopy reveals that the bulk response of these devices is similar to gold-contacted p-CNFETs, confirming that Schottky barrier formation at the contact interface determines accessibility of electron and hole transport regimes. The transfer characteristics and Coulomb Blockade (CB) spectroscopy in ambipolar devices show stron…
ElectroChemical Scanning Tunneling Microscopy (ECSTM) is gaining popularity as a tool to implement proof-of-concept single (bio)molecular transistors. The understanding of such systems requires a discussion of the mechanism of the electrochemical current gating, which is intimately related to the electrostatic potential distribution in the tip-substrate gap where the redox active adsorbate is placed. In this article, we derive a relation that connects the local standard potential of the redox molecule in the tunneling junction with the applied electrode potentials, and we compare it with previ…
We directly image hot spot formation in functioning mono- and bilayer graphene field effect transistors (GFETs) using infrared thermal microscopy. Correlating with an electrical-thermal transport model provides insight into carrier distributions, fields, and GFET power dissipation. The hot spot corresponds to the location of minimum charge density along the GFET; by changing the applied bias this can be shifted between electrodes or held in the middle of the channel in ambipolar transport. Interestingly, the hot spot shape bears the imprint of the density of states in mono- vs. bilayer graphen…
We theoretically demonstrate that a dipole layer on the electrode can modulate the transmission properties of nanoscale devices by influencing the contact properties, through first principles simulations on carbon nanotube based field effect transistors. The dipole layer is realized by potassium adsorption on Au electrodes, which shifts the electrostatic potential at the near contact region significantly. The dipoles parallel to the direction of the bias voltage may act as a supplement to the effect of gate voltages, while the perpendicular dipoles may modify the interface barrier of the conta…
The so-called Boltzmann Tyranny defines the fundamental thermionic limit of the subthreshold slope (SS) of a metal-oxide-semiconductor field-effect transistor (MOSFET) at 60 mV/dec at room temperature and, therefore, precludes the lowering of the supply voltage and the overall power consumption. Adding a ferroelectric negative capacitor to the gate stack of a MOSFET may offer a promising solution to bypassing this fundamental barrier. Meanwhile, two-dimensional (2D) semiconductors, such as atomically thin transition metal dichalcogenides (TMDs) due to their low dielectric constant, and ease of…
State-of-the-art carbon nanotube field-effect transistors (CNFETs) behave as Schottky barrier (SB)-modulated transistors. It is known that vertical scaling of the gate oxide significantly improves the performance of these devices. However, decreasing the oxide thickness also results in pronounced ambipolar transistor characteristics and increased drain leakage currents. Using a novel device concept, we have fabricated high-performance, enhancement-mode CNFETs exhibiting n or p-type unipolar behavior, tunable by electrostatic and/or chemical doping, with excellent OFF-state performance and a st…
The electrostatic behaviour of an 1,3-Cyclobutadiene (C$_{4}$H$_{4}$) based Single Molecular Transistor (SMT) has been investigated using the first principle calculation based on Density functional Theory and non-equilibrium Green's function approach. While the molecule is placed on top of a dielectric layer (backed by a metallic gate) and weakly coupled between the Source/Drain electrodes, the charge stability diagram revealed the presence of individual charge states in the Coulomb Blockade regime. This gets affected significantly on addition of an another gate electrode placed on the top of …
We perform a combined experimental and theoretical study of tetramethyltetraselenafulvalene (TMTSF) single-crystal field-effect transistors, whose electrical characteristics exhibit clear signatures of the intrinsic transport properties of the material. We introduce a simple, well-defined model based on physical parameters and we successfully reproduce quantitatively the device properties as a function of temperature and carrier density. The analysis allows its internal consistency to be checked, and enables the reliable extraction of the density and characteristic energy of shallow and deep t…
qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations
College of Physical Science and Technology, Bohai University（渤海大学物理科学与技术学院）；Suzhou Laboratory（苏州实验室）；Chalmers University of Technology（查尔姆斯理工大学）；Department of Materials Science and Engineering, Westlake University（西湖大学材料科学与工程系）；School of Science, Harbin Institute of Technology, Shenzhen（哈尔滨工业大学（深圳）理学院）；Shenzhen Key Laboratory of Micro/Nano-Porous Functional Materials (SKLPM), Department of Materials Science and Engineering, Southern University of Science and Technology（南方科技大学材料科学与工程系微/纳孔功能材料深圳市重点实验室）；Department of Materials Science and Engineering, City University of Hong Kong（香港城市大学材料科学与工程系）
The electrostatic coupling between singled-walled carbon nanotube (SWNT) networks/arrays and planar gate electrodes in thin-film transistors (TFTs) is analyzed both in the quantum limit with an analytical model and in the classical limit with finite-element modeling. The computed capacitance depends on both the thickness of the gate dielectric and the average spacing between the tubes, with some dependence on the distribution of these spacings. Experiments on transistors that use sub-monolayer, random networks of SWNTs verify certain aspects of these calculations. The results are important for…
Ionic gating is a powerful technique to realize field-effect transistors (FETs) enabling experiments not possible otherwise. So far, ionic gating has relied on the use of top-electrolyte gates, which pose experimental constraints and make device fabrication complex. Promising results obtained recently in FETs based on solid-state electrolytes remain plagued by spurious phenomena of unknown origin, preventing proper transistor operation, and causing limited control and reproducibility. Here we explore a class of solid-state electrolytes for gating (Lithium-ion conducting glass-ceramics, LICGCs)…
The application of imaging techniques based on ensembles of nitrogen-vacancy (NV) sensors in diamond to characterise electrical devices has been proposed, but the compatibility of NV sensing with operational gated devices remains largely unexplored. Here we fabricate graphene field-effect transistors (GFETs) directly on the diamond surface and characterise them via NV microscopy. The current density within the gated graphene is reconstructed from NV magnetometry under both mostly p- and n-type doping, but the exact doping level is found to be affected by the measurements. Additionally, we obse…
The effect of polarization rotation on the performance of metal oxide semiconductor field-effect transistors was investigated with a Landau-Ginzburg-Devonshire theory based model. In this analytical model, depolarization field, polarization rotations and the electrostatic properties of the doped silicon substrate are considered to illustrate the size effect of ferroelectric oxides and the stability of polarization in each direction. Based on this model, we demonstrate that MOSFET operation could be achieved by polarization reorientation with a low operating voltage, if the thickness of ferroel…
Core-shell germanium nanowire (GeNW) is formed with a single-crystalline Ge core and concentric shells of nitride and silicon passivation layer by chemical vapor deposition (CVD), an Al2O3 gate dielectric layer by atomic layer deposition (ALD) and an Al metal surround-gate (SG) shell by isotropic magnetron sputter deposition. Surround gate nanowire field effect transistors (FETs) are then constructed using a novel self-aligned fabrication approach. Individual SG GeNW FETs show improved switching over GeNW FETs with planar gate stacks owing to improved electrostatics. FET devices comprised of m…
Correlated electron systems are among the centerpieces of modern condensed matter sciences, where many interesting physical phenomena, such as metal-insulator transition and high-Tc superconductivity appear. Recent efforts have been focused on electrostatic doping of such materials to probe the underlying physics without introducing disorder as well as to build field-effect transistors that may complement conventional semiconductor metal-oxide-semiconductor field effect transistor (MOSFET) technology. This review focuses on metal-insulator transition mechanisms in correlated electron materials…
Capacitance-voltage characteristics of individual germanium nanowire field effect transistors were directly measured and used to assess carrier mobility in nanowires for the first time; thereby removing uncertainties in calculated mobility due to device geometries, surface and interface states and gate dielectric constants and thicknesses. Direct experimental evidence showed that surround-gated nanowire transistors exhibit higher capacitance and better electrostatic gate control than top-gated devices, and are the most promising structure for future high performance nanoelectronics.
We investigate the changes in the infrared response due to charge carriers introduced by electrostatic doping of the correlated insulator vanadium dioxide (VO2) integrated in the architecture of the field effect transistor. Accumulation of holes at the VO2 interface with the gate dielectric leads to an increase in infrared absorption. This phenomenon is observed only in the insulator-to-metal transition regime of VO2 with coexisting metallic and insulating regions. We postulate that doped holes lead to the growth of the metallic islands thereby promoting percolation, an effect that persists up…
Based on classical molecular dynamics simulations, we discuss the impact of Coulombic interactions on a comprehensive set of properties of room temperature ionic liquids (RTILs) containing 1,3 dimethylimidazolium (MMIM+), N butylpyridinium (BPY+), and bis(trifluoromethane sulfonyl)imide (TFSI-) ions. Ionic transport is found to be noticeably hindered by the excessive Coulombic energy, originating from the neglect of electronic polarization in the condensed phase of these RTILs. Starting from the models, recently suggested by Lopes and Padua, we show that realistic ionic dynamics can be achieve…
We present a quasi-analytical model for Tunnel Field Effect Transistors (TFETs) that includes the microscopic physics and chemistry of interfaces and non-idealities. The ballistic band-to-band tunneling current is calculated by modifying the well known Simmons equation for oxide tunneling, where we integrate the Wentzel-Kramers-Brillouin (WKB) tunneling current over the transverse modes. We extend the Simmons equation to finite temperature and non-rectangular barriers using a two-band model for the channel material and an analytical channel potential profile obtained from Poisson's equation. T…
The photoluminescence (PL) spectra of Ar-ion irradiated single crystals of SrTiO3 (STO) excited by the 325 nm line of a He-Cd laser are compared with those of pristine crystals, epitaxial films, and amorphous layers of STO at several temperatures down to 20 K. The 550 eV Ar-beam irradiation activates three distinctly visible PL peaks: blue (~430 nm), green (~550 nm), and infrared (~820 nm) at room temperature, making the photoluminescence multicolored. The abrupt changes in PL properties below ~100 K are discussed in relation with the antiferrodistortive structural phase transition in SrTiO3 f…
The electrical transport properties of ultrathin YBCO films have been modified using an electric double layer transistor configuration employing an ionic liquid. The films were grown on SrTiO3 substrates using high pressure oxygen sputtering. A clear evolution from superconductor to insulator was observed in nominally 7 unit cell thick films. Using a finite size scaling analysis, curves of resistance versus temperature, R(T), over the temperature range from 6K to 22K were found to collapse onto a single scaling function, which suggests the the presence of a quantum critical point. However the …
