We present a method to simulate ballistic quantum transport in one-dimensional nanostructures, such as extremely scaled transistors, with a channel of nanowires or nanoribbons. In contrast to most popular approaches, we develop our method employing an accurate plane-wave basis at the atomic scale while retaining the numerical efficiency of a localized (tight-binding) basis at larger scales. At the core of our method is a finite-element expansion, where the finite element basis is enriched by a set of Bloch waves at high-symmetry points in the Brillouin zone of the crystal. We demonstrate the accuracy and efficiency of our method with the self-consistent simulation of ballistic transport in graphene nanoribbon FETs.
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Modeling of electron transport in nanoribbon devices using Bloch waves
One-dimensional (1D) materials present the ultimate limit of extremely scaled devices by virtue of their spatial dimensions and the excellent electrostatic gate control in the transistors based on these materials. Among 1D materials, graphene nanoribbon (a-GNR) prove to be very promising due to high carrier mobility and the prospect of reproducible fabrication process [1]. Two popular approaches to study atomistically the electronic properties expand the wavefunction on either a plane-wave basis set, or through the linear combination of localized atomic orbitals. The use of localized orbitals, especially in the tight-binding (TB) approximation, enables highly scalable numerical implementations. Through continuous improvements in methods and computational capabilities, atomistically describing electronic transport in devices containing more than thousands of atoms has become feasible. Plane waves, while not as scalable, are very popular as the basis of accurate ab-initio software [2]. However, for modeling of transport through larger devices, the computational burden prohibits the direct use of a plane wave basis [3]. Here, we demonstrate a study of the transport characteristics of nanoribbon-based devices using a hybrid approach that combines the benefits of plane waves while retaining the efficiency provided by the TB approximation.
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- Award ID(s):
- 1710066
- NSF-PAR ID:
- 10101169
- Date Published:
- Journal Name:
- Modeling of electron transport in nanoribbon devices using Bloch waves
- Page Range / eLocation ID:
- 1 to 2
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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Abstract Multi-dimensional direct numerical simulation (DNS) of the Schrödinger equation is needed for design and analysis of quantum nanostructures that offer numerous applications in biology, medicine, materials, electronic/photonic devices, etc. In large-scale nanostructures, extensive computational effort needed in DNS may become prohibitive due to the high degrees of freedom (DoF). This study employs a physics-based reduced-order learning algorithm, enabled by the first principles, for simulation of the Schrödinger equation to achieve high accuracy and efficiency. The proposed simulation methodology is applied to investigate two quantum-dot structures; one operates under external electric field, and the other is influenced by internal potential variation with periodic boundary conditions. The former is similar to typical operations of nanoelectronic devices, and the latter is of interest to simulation and design of nanostructures and materials, such as applications of density functional theory. In each structure, cases within and beyond training conditions are examined. Using the proposed methodology, a very accurate prediction can be realized with a reduction in the DoF by more than 3 orders of magnitude and in the computational time by 2 orders, compared to DNS. An accurate prediction beyond the training conditions, including higher external field and larger internal potential in untrained quantum states, is also achieved. Comparison is also carried out between the physics-based learning and Fourier-based plane-wave approaches for a periodic case.
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It has been challenging to synthesize p-type SnOx(1≤x<2) and engineer the electrical properties such as carrier density and mobility due to the narrow processing window and the localized oxygen 2p orbitals near the valence band.
We recently reported on the processing of p-type SnOx and an oxide-based p-n heterostructures, demonstrating high on/off rectification ratio (>103), small turn-on voltage (<0.5 V), and low saturation current (~1×10-10A)1. In order to further understand the p-type oxide and engineer the properties for various electronic device applications, it is important to identify (or establish) the dominating doping and transport mechanisms. The low dopability in p-type SnOx, of which the causation is also closely related to the narrow processing window, needs to be mitigated so that the electrical properties of the material are to be adequately engineered2, 3.
Herein, we report on the multifunctional encapsulation of p-SnOxto limit the surface adsorption of oxygen and selectively permeate hydrogen into the p-SnOxchannel for thin film transistor (TFT) applications. Time-of-flight secondary ion mass spectrometry measurements identified that ultra-thin SiO2as a multifunctional encapsulation layer effectively suppressed the oxygen adsorption on the back channel surface of p-SnOxand augmented hydrogen density across the entire thickness of the channel. Encapsulated p-SnOx-based TFTs demonstrated much-enhanced channel conductance modulation in response to the gate bias applied, featuring higher on-state current and lower off-state current. The relevance between the TFT performance and the effects of oxygen suppression and hydrogen permeation is discussed in regard to the intrinsic and extrinsic doping mechanisms. These results are supported by density-functional-theory calculations.
Acknowledgement This work was supported by the U.S. National Science Foundation (NSF) Award No. ECCS-1931088. S.L. and H.W.S. acknowledge the support from the Improvement of Measurement Standards and Technology for Mechanical Metrology (Grant No. 20011028) by KRISS. K.N. was supported by Basic Science Research Program (NRF-2021R11A1A01051246) through the NRF Korea funded by the Ministry of Education.
References Lee, D. H.; Park, H.; Clevenger, M.; Kim, H.; Kim, C. S.; Liu, M.; Kim, G.; Song, H. W.; No, K.; Kim, S. Y.; Ko, D.-K.; Lucietto, A.; Park, H.; Lee, S., High-Performance Oxide-Based p–n Heterojunctions Integrating p-SnOx and n-InGaZnO.
ACS Applied Materials & Interfaces 2021, 13 (46), 55676-55686.Hautier, G.; Miglio, A.; Ceder, G.; Rignanese, G.-M.; Gonze, X., Identification and design principles of low hole effective mass p-type transparent conducting oxides.
Nat Commun 2013, 4 .Yim, K.; Youn, Y.; Lee, M.; Yoo, D.; Lee, J.; Cho, S. H.; Han, S., Computational discovery of p-type transparent oxide semiconductors using hydrogen descriptor.
npj Computational Materials 2018, 4 (1), 17.Figure 1
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null (Ed.)We consider simulating quantum systems on digital quantum computers. We show that the performance of quantum simulation can be improved by simultaneously exploiting commutativity of the target Hamiltonian, sparsity of interactions, and prior knowledge of the initial state. We achieve this using Trotterization for a class of interacting electrons that encompasses various physical systems, including the plane-wave-basis electronic structure and the Fermi-Hubbard model. We estimate the simulation error by taking the transition amplitude of nested commutators of the Hamiltonian terms within the η -electron manifold. We develop multiple techniques for bounding the transition amplitude and expectation of general fermionic operators, which may be of independent interest. We show that it suffices to use ( n 5 / 3 η 2 / 3 + n 4 / 3 η 2 / 3 ) n o ( 1 ) gates to simulate electronic structure in the plane-wave basis with n spin orbitals and η electrons, improving the best previous result in second quantization up to a negligible factor while outperforming the first-quantized simulation when n = η 2 − o ( 1 ) . We also obtain an improvement for simulating the Fermi-Hubbard model. We construct concrete examples for which our bounds are almost saturated, giving a nearly tight Trotterization of interacting electrons.more » « less
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Abstract Lateral heterogeneities in atomically thin 2D materials such as in‐plane heterojunctions and grain boundaries (GBs) provide an extrinsic knob for manipulating the properties of nano‐ and optoelectronic devices and harvesting novel functionalities. However, these heterogeneities have the potential to adversely affect the performance and reliability of the 2D devices through the formation of nanoscopic hot‐spots. In this report, scanning thermal microscopy (SThM) is utilized to map the spatial distribution of the temperature rise within monolayer transition metal dichalcogenide (TMD) devices upon dissipating a high electrical power through a lateral interface. The results directly demonstrate that lateral heterojunctions between MoS2and WS2do not largely impact the distribution of heat dissipation, while GBs of MoS2appreciably localize heating in the device. High‐resolution scanning transmission electron microscopy reveals that the atomic structure is nearly flawless around heterojunctions but can be quite defective near GBs. The results suggest that the interfacial atomic structure plays a crucial role in enabling uniform charge transport without inducing localized heating. Establishing such structure–property‐processing correlation provides a better understanding of lateral heterogeneities in 2D TMD systems which is crucial in the design of future all‐2D electronic circuitry with enhanced functionalities, lifetime, and performance.
- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Conference Paper:
- https://doi.org/10.1109/DRC.2018.8442279
