arXiv subjects

Jiang Cao

Publications and source records attributed to Jiang Cao.

At least 19 recordsLinked to original sources

arXiv2026

Optimizing Semiconductor Device Simulations through Low-Precision Arithmetic

Architectural changes in GPUs, especially the promotion of low-precision computational units, pose significant challenges to traditional, FP64-based high-performance computing (HPC) applications, while also presenting opportunities. Adopting reduced-precision data formats is a promising avenue to exploit the increased throughput capabilities. However, straightforward data conversions may lead to degraded accuracy or even erroneous results. For a given application, only an in-depth analysis of its numerical stability can reveal the potential of low-precision arithmetic. In this work, we consider the open-source quatrex package, a quantum transport solver capable of breaking the sustained FP64 Eflop/s barrier, to illustrate trade-offs between accuracy losses and computational speed-ups when moving from high- to low-precision formats. We use three representative benchmark structures to explore the application's numerical properties. Applying the gained insights to a larger, more realistic system, we achieve up to 51% higher throughput while maintaining accurate results, on 40% fewer HPC resources than the FP64 reference.

cs.CE↗

arXiv2026

Acceleration of Atomistic NEGF: Algorithms, Parallelization, and Machine Learning

The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of transport or in the presence of various scattering sources such as electronphonon, electron-photon, or even electron-electron interactions. The inclusion of all these mechanisms has been first demonstrated in small systems, composed of a few atoms, before being scaled up to larger structures made of thousands of atoms. Also, the accuracy of the models has kept improving, from empirical to fully ab-initio ones, e.g., density functional theory (DFT). This paper summarizes key (algorithmic) achievements that have allowed us to bring DFT+NEGF simulations closer to the dimensions and functionality of realistic systems. The possibility of leveraging graph neural networks and machine learning to speed up ab-initio device simulations is discussed as well.

cond-mat.mtrl-sci↗

arXiv2025

Ab-initio Quantum Transport with the GW Approximation, 42,240 Atoms, and Sustained Exascale Performance

Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine the non-equilibrium Green's function (NEGF) formalism and density functional theory (DFT). However, as device dimensions do not exceed a few nanometers anymore, electrons are confined in ultra-small volumes, giving rise to strong electron-electron interactions. To account for these critical effects, DFT+NEGF solvers should be extended with the GW approximation, which massively increases their computational intensity. Here, we present the first implementation of the NEGF+GW scheme capable of handling NRFET geometries with dimensions comparable to experiments. This package, called QuaTrEx, makes use of a novel spatial domain decomposition scheme, can treat devices made of up to 84,480 atoms, scales very well on the Alps and Frontier supercomputers (>80% weak scaling efficiency), and sustains an exascale FP64 performance on 42,240 atoms (1.15 Eflop/s).

cs.DC↗

arXiv2025

Simulation of single hole spin qubit in strained triangular FinFET quantum devices

Using an in-house Schroedinger-Poisson (SP) solver, we investigate the creation of a single hole spin qubit inside a triple-gate triangular silicon fin field effect transistor (Si FinFET) quantum device similar to experimental structures. The gate induced formation of the required quantum dot (QD) is monitored based on the Luttinger-Kohn 6x6 kp method accounting for magnetic fields and strain to determine the qubit ground state. Strain arises from the inhomogeneous contraction of the different FinFET components when they are cooled down to cryogenic temperatures. It leads to a renormalization of the qubit energy levels, thus impacting both the heavy-hole (HH) and light-hole (LH) populations as well as their mixing. The dot length, band mixing, g-factor, and Larmor/Rabi frequencies of the considered device are extracted. In particular, we show that these metrics exhibit strong strain-dependent variations of their magnitude, thus underlying the importance of including realistic thermal contraction scenarios when modeling hole spin qubits.

quant-ph↗

arXiv2024

Electron-Electron Interactions in Device Simulation via Non-equilibrium Green's Functions and the GW Approximation

The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with reduced screening of long-range Coulomb interactions. To accurately predict the behavior of such ultra-scaled devices, electron-electron (e-e) interactions must be explicitly incorporated in their quantum transport simulation. In this paper, we present an \textit{ab initio} atomistic simulation framework based on density functional theory, the non-equilibrium Green's function formalism, and the self-consistent GW approximation to perform this task. The implemented method is first validated with a carbon nanotube test structure before being applied to calculate the transfer characteristics of a silicon nanowire MOSFET in a gate-all-around configuration. As a consequence of e-e scattering, the energy and spatial distribution of the carrier and current densities both significantly change, while the on-current of the transistor decreases owing to the Coulomb repulsion between the electrons. Furthermore, we demonstrate how the resulting bandgap modulation of the nanowire channel as a function of the gate-to-source voltage could potentially improve the device performance. To the best of our knowledge, this study is the first one reporting large-scale atomistic quantum transport simulations of nano-devices under non-equilibrium conditions and in the presence of e-e interactions within the GW approximation.

cond-mat.mes-hall↗

arXiv2024

Structural Entropy Guided Probabilistic Coding

Probabilistic embeddings have several advantages over deterministic embeddings as they map each data point to a distribution, which better describes the uncertainty and complexity of data. Many works focus on adjusting the distribution constraint under the Information Bottleneck (IB) principle to enhance representation learning. However, these proposed regularization terms only consider the constraint of each latent variable, omitting the structural information between latent variables. In this paper, we propose a novel structural entropy-guided probabilistic coding model, named SEPC. Specifically, we incorporate the relationship between latent variables into the optimization by proposing a structural entropy regularization loss. Besides, as traditional structural information theory is not well-suited for regression tasks, we propose a probabilistic encoding tree, transferring regression tasks to classification tasks while diminishing the influence of the transformation. Experimental results across 12 natural language understanding tasks, including both classification and regression tasks, demonstrate the superior performance of SEPC compared to other state-of-the-art models in terms of effectiveness, generalization capability, and robustness to label noise. The codes and datasets are available at https://github.com/SELGroup/SEPC.

cs.AI↗

arXiv2024

Influence of Carrier-Carrier Interactions on the Sub-threshold Swing of Band-to-Band Tunnelling Transistors

Band-to-band tunnelling field-effect transistors (TFETs) have long been considered as promising candidates for future low-power logic applications. However, fabricated TFETs rarely reach sub-60 mV/dec sub-threshold swings (SS) at room temperature. Previous theoretical studies identified Auger processes as possible mechanisms for the observed degradation of SS. Through first-principles quantum transport simulations incorporating carrier-carrier interactions within the Non-equilibrium Green's Function formalism and self-consistent GW approximation, we confirm here that Auger processes are indeed at least partly responsible for the poor performance of TFETs. Using a carbon nanotube TFET as testbed, we show that carrier-carrier scattering alone significantly increases the OFF-state current of these devices, thus worsening their sub-threshold behavior.

cond-mat.mes-hall↗

arXiv2023

Ultrafast measurements of mode-specific deformation potentials of Bi$_2$Te$_3$ and Bi$_2$Se$_3$

Quantifying electron-phonon interactions for the surface states of topological materials can provide key insights into surface-state transport, topological superconductivity, and potentially how to manipulate the surface state using a structural degree of freedom. We perform time-resolved x-ray diffraction (XRD) and angle-resolved photoemission (ARPES) measurements on Bi$_2$Te$_3$ and Bi$_2$Se$_3$, following the excitation of coherent A$_{1g}$ optical phonons. We extract and compare the deformation potentials coupling the surface electronic states to local A$_{1g}$-like displacements in these two materials using the experimentally determined atomic displacements from XRD and electron band shifts from ARPES.We find the coupling in Bi$_2$Te$_3$ and Bi$_2$Se$_3$ to be similar and in general in agreement with expectations from density functional theory. We establish a methodology that quantifies the mode-specific electron-phonon coupling experimentally, allowing detailed comparison to theory. Our results shed light on fundamental processes in topological insulators involving electron-phonon coupling.

cond-mat.mtrl-sci↗

arXiv2023

Ab initio Self-consistent GW Calculations in Non-Equilibrium Devices: Auger Recombination and Electron-Electron Scattering

We present first-principles quantum transport simulations of single-walled carbon nanotubes based on the NEGF method and including carrier-carrier interactions within the self-consistent GW approximation. Motivated by the characteristic enhancement of interaction between charge carriers in one-dimensional systems, we show that the developed framework can predict Auger recombination, hot carrier relaxation, and impact ionization in this type of nanostructures. Using the computed scattering rates, we infer the inverse electron-hole pair lifetimes for different Auger processes in several device configurations.

cond-mat.mes-hall↗

arXiv2022

Dynamics of van der Waals Charge Qubit in 2D Bilayers: Ab initio Quantum Transport and Qubit Measurement

A van der Waals (vdW) charge qubit, electrostatically confined within two-dimensional (2D) vdW materials, is proposed as building block of future quantum computers. Its characteristics are systematically evaluated with respect to its two-level anti-crossing energy difference ($Δ$). Bilayer graphene ($Δ$ $\approx$ 0) and a vdW heterostructure ($Δ$ $\gg$ 0) are used as representative examples. Their tunable electronic properties with an external electric field define the state of the charge qubit. By combining density functional theory and quantum transport calculations, we highlight the optimal qubit operation conditions based on charge stability and energy-level diagrams. Moreover, a single-electron transistor (SET) design based on trilayer vdW heterostructures capacitively coupled to the charge qubit is introduced as measurement setup with low decoherence and improved measurement properties. It is found that a $Δ$ greater than 20 meV results in a rapid mixing of the qubit states, which leads to a lower measurement quantity, i.e. contrast and conductance. With properly optimized designs, qubit architectures relying on 2D vdW structures could be integrated into an all-electronic quantum computing platform.

cond-mat.mes-hall↗

arXiv2022

Temperature induced band convergence, intervalley scattering and thermoelectric transport in p-type PbTe

Achieving high valley degeneracy (i.e. "band convergence") in a material usually results in considerably enhanced thermoelectric properties. However, it is still unclear why this strategy of designing efficient thermoelectric materials is so successful, since the benefit of increased density of states may be severely degraded by intervalley scattering. Using first-principles calculations, we investigate these effects in $p$-type PbTe, where temperature induces alignment of the $L$ and $Σ$ valleys at $\sim$~620~K. We explicitly show that the thermoelectric power factor and figure of merit peak near the band convergence temperature. The figure of merit maximum is larger than those of the individual $L$ and $Σ$ valleys. Surprisingly, intervalley scattering does not considerably affect the figure of merit near the band convergence temperature and optimal doping conditions, although it reduces the power factor by almost a factor of 2. Our results suggest that band convergence will significantly increase the figure of merit if intervalley scattering is roughly proportional to the density of states and the lattice thermal conductivity is considerably lower than the electronic thermal conductivity, even if intervalley scattering is strong.

cond-mat.mtrl-sci↗

arXiv2021

Spectrum Gaussian Processes Based On Tunable Basis Functions

Spectral approximation and variational inducing learning for the Gaussian process are two popular methods to reduce computational complexity. However, in previous research, those methods always tend to adopt the orthonormal basis functions, such as eigenvectors in the Hilbert space, in the spectrum method, or decoupled orthogonal components in the variational framework. In this paper, inspired by quantum physics, we introduce a novel basis function, which is tunable, local and bounded, to approximate the kernel function in the Gaussian process. There are two adjustable parameters in these functions, which control their orthogonality to each other and limit their boundedness. And we conduct extensive experiments on open-source datasets to testify its performance. Compared to several state-of-the-art methods, it turns out that the proposed method can obtain satisfactory or even better results, especially with poorly chosen kernel functions.

stat.ML↗

arXiv2021

Electron-phonon coupling and electronic thermoelectric properties of n-type PbTe driven near the soft-mode phase transition via lattice expansion

IV-VI materials are some of the most efficient bulk thermoelectric materials due to their proximity to soft-mode phase transitions, which leads to low lattice thermal conductivity. It has been shown that the lattice thermal conductivity of PbTe can be considerably reduced by bringing PbTe closer to the phase transition e.g. via lattice expansion. However, the effect of soft phonon modes on the electronic thermoelectric properties of such system remains unknown. Using first principles calculations, we show that the soft zone center transverse optical phonons do not deteriorate the electronic thermoelectric properties of PbTe driven closer to the phase transition via lattice expansion due to external stress, and thus enhance the thermoelectric figure of merit. We find that the optical deformation potentials change very weakly as the proximity to the phase transition increases, but the population and scattering phase space of soft phonon modes increase. Nevertheless, scattering between electronic states near the band edge and soft optical phonons remains relatively weak even very near the phase transition.

cond-mat.mtrl-sci↗

arXiv2021

Intrinsic subthermionic capabilities and high performance of easy-to-fabricate monolayer metal dihalide MOSFETs

We investigate the design of steep-slope metal-oxide-semiconductor field-effect transistors (MOSFETs) exploiting monolayers of transition metal dihalides as channel materials. With respect to other previously proposed steep-slope transistors, these devices require simplified manufacturing processes, as no confinement of the 2D material is needed, nor any tunneling heterojunction or ferroelectric gate insulators, and only n- or p-type contacts are demanded. We demonstrate their operation by studying an implementation based on monolayer CrI$_2$ through quantum transport simulations. We show that the subthermionic capabilities of the device originate from a cold-source effect, intrinsically driven by the shape of the band structure of the 2D material and robust against the effects of thermalization induced by the electron-phonon interactions. Due to the absence of a tunneling barrier when the device is switched on, current levels can be achieved that are typically out of reach for tunnel FETs. The device also exhibits excellent scaling properties, maintaining a subthermionic subthreshold swing (SS) up to channel lengths as short as 5 nm.

cond-mat.mes-hall↗

arXiv2021

Dissipative Transport and Phonon Scattering Suppression via Valley Engineering in Single-Layer Antimonene and Arsenene Field-Effect Transistors

Two-dimensional (2D) semiconductors are promising channel materials for next-generation field-effect transistors (FETs) thanks to their unique mechanical properties and enhanced electrostatic control. However, the performance of these devices can be strongly limited by the scattering processes between carriers and phonons, usually occurring at high rates in 2D materials. Here, we use quantum transport simulations calibrated on first-principle computations to report on dissipative transport in antimonene and arsenene $n$-type FETs at the scaling limit. We show that the widely-used approximations of either ballistic transport or simple acoustic deformation potential scattering result in large overestimation of the ON current, due to neglecting the dominant intervalley and optical phonon scattering processes. We additionally investigate valley engineering strategy [Nano Lett. \textbf{19}, 3723 (2019)] to improve the device performance by removing the valley degeneracy and suppressing most of the intervalley scattering channels via an uniaxial strain along the zigzag direction. The method is applicable to other similar 2D semiconductors characterized by multivalley transport.

cond-mat.mes-hall↗

arXiv2020

A cold-source paradigm for steep-slope transistors based on van der Waals heterojunctions

The availability of transistors capable of operating at low supply voltage is essential to improve the key performance metric of computing circuits, i.e., the number of operations per unit energy. In this paper, we propose a new device concept for energy-efficient, steep-slope transistors based on heterojunctions of 2D materials. We show that by injecting electrons from an isolated and weakly dispersive band into a strongly dispersive one, subthermionic subthreshold swings can be obtained, as a result of a cold-source effect and of a reduced thermalization of carriers. This mechanism is implemented by integrating in a MOSFET architecture two different monolayer materials coupled through a van der Waals heterojunction, combining the subthermionic behavior of tunnel field-effect transistors (FETs) with the robustness of a MOSFET architecture against performance-degrading factors, such as traps, band tails and roughness. A further advantage with respect to tunnel FETs is that only an n-type or p-type doping is required to fabricate the device. In order to demonstrate the device concept and to discuss the underlying physics and the design options, we study through abinitio and full-quantum transport simulations a possible implementation that exploits two recently reported 2D materials.

cond-mat.mes-hall↗

arXiv2020

Towards Accurate Predictions of Carrier Mobilities and Thermoelectric Performances in 2D Materials

The interactions between electrons and lattice vibrational modes play the key role in determining the carrier transport properties, thermoelectric performance and other physical quantities related to phonons in semiconductors. However, for two-dimensional (2D) materials, the widely-used models for carrier transport only consider the interactions between electrons and some specific phonon modes, which usually leads to inaccruate predictions of electrons/phonons transport properties. In this work, comprehensive investigations on full electron-phonon couplings and their influences on carrier mobility and thermoelectric performances of 2D group-IV and V elemental monolayers were performed, and we also analyzed in details the selection rules on electron-phonon couplings using group-theory arguments. Our calculations revealed that, for the cases of shallow dopings where only intravalley scatterings are allowed, the contributions from optical phonon modes are significantly larger than those from acoustic phonon modes in group-IV elemental monolayers, and LA and some specific optical phonon modes contribute significantly to the total intravalley scatterings. When the doping increases and intervalley scatterings are allowed, the intervalley scatterings are much stronger than intravalley scatterings, and ZA/TA/LO phonon modes dominate the intervalley scatterings in monolayer Si, Ge and Sn. The dominant contributions to the total intervalley scatterings are ZA/TO in monolayer P, ZA/TO in monolayer As and TO/LO in monolayer Sb. Based on the thorough investigations on the full electron-phonon couplings, we predict accurately the carrier mobilities and thermoelectric figure of merits in these two elemental crystals, and reveal significant reductions when compared with the calculations based on the widely-used simplified model.

cond-mat.mtrl-sci↗

arXiv2020

Effects of intervalley scatterings in thermoelectric performance of band-convergent antimonene

The strategy of band convergence of multi-valley conduction bands or multi-peak valence bands has been widely used to search or improve thermoelectric materials. However, the phonon-assisted intervalley scatterings due to multiple band degeneracy are usually neglected in the thermoelectric community. In this work, we investigate the (thermo)electric properties of non-polar monolayer $β$- and $α$-antimonene considering full mode- and momentum-resolved electron-phonon interactions. We also analyze thoroughly the selection rules on electron-phonon matrix-elements using group-theory arguments. Our calculations reveal strong intervalley scattering between the nearly degenerate valley states in both $β$- and $α$-antimonene, and the commonly-used deformation potential approximation neglecting the dominant intervalley scattering gives inaccurate estimations of the electron-phonon scattering and thermoelectric transport properties. By considering full electron-phonon interactions based on the rigid-band approximation, we find that, the maximum value of the thermoelectric figure of merits $zT$ at room temperature reduces to 0.37 in $β$-antimonene, by a factor of 5.7 comparing to the value predicted based on the constant relaxation-time approximation method. Our work not only provides an accurate prediction of the thermoelectric performances of antimonenes that reveals the key role of intervalley scatterings in determining the electronic part of zT, but also showcases a computational framework for thermoelectric materials.

cond-mat.mtrl-sci↗