Nonequilibrium Green’s function method for phonon heat transport in quantum system

Zeng, Yu‐Jia; Ding, Zhong-Ke; Pan, Hui; Feng, Yexin; Chen, Ke‐Qiu

doi:10.1088/1361-648x/ac5c21

Cited by 8 publications

(2 citation statements)

References 228 publications

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“…In the past several decades, benefiting from its rigor and accuracy, the atomic NEGF method has been widely applied to the electron and phonon transport problem in nanoscale device systems with many-body scattering, such as electronphonon [50][51][52][53], phonon-phonon scattering [54][55][56][57][58], and so on [59,60]. Recently, several studies have made some attempt at the introduction of MPS into NEGF onedimensional model systems [38], and we also formulated a three-dimensional version for practical nanostructures in our recent study [40].…”

Section: Non-equilibrium Green's Functionmentioning

confidence: 99%

Tuning quantum heat transport in magnetic nanostructures by spin-phonon interaction

Pan

Ding

Zeng

et al. 2022

EPL

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The introduction of spin degree of freedom has not only made the electronic transport properties colorful, but also highly attracted people’s attention to the spin-related quantum heat transport, with the rapid progress of spin caloritronics in recent year. Against this background, the modeling and tuning of quantum heat transport in magnetic nanostructures has become a emerging and attractive topic. In particular, the spin-phonon interaction has played an crucial role in the novel transport behaviors of heat and spin. In this perspective article, we give an insight into the current theoretical and experimental progresses and discuss the further research perspectives of spin-phonon interaction-related heat transfer.

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Section: Non-equilibrium Green's Functionmentioning

confidence: 99%

Tuning quantum heat transport in magnetic nanostructures by spin-phonon interaction

Pan

Ding

Zeng

et al. 2022

EPL

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“…However, due to the Wiedemann-Franz law, there is a coupling relationship between electronic transport coefficients, which makes it a significant challenge to improve ZT and enhance thermoelectric performance [5]. To improve thermoelectric performance, many advanced methods have been proposed, which can be divided into two main categories, namely phonon engineering and electronic engineering, for optimizing phonon and electronic transport properties, respectively [6][7][8][9][10][11][12]. The phonon engineering is focused on the modulation of lattice thermal conductivity by suppress the mean free path of phonon.…”

Section: Introductionmentioning

confidence: 99%

<span aria-describedby="tippy-17">High Thermoelectric Performance of a Novel Monolayer γ-PbSnX2(X=S, Se, Te): Predicted by First-Principles

Ding¹,

Duan²,

Luo³

et al. 2023

Preprint

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Two-dimensional (2D) of transition metal dichalcogenides (TMDCs) are potential candidates for thermoelectric (TE) applications due to their unique structural properties. In this paper, we constructed an 2D monolayer TMDCs semiconductor γ-PbSn2(X=S, Se, Te) and first-principles calculations and Boltzmann transport theory are used to study the thermoelectric performance. We found that γ-PbSnX2 had an ultra-high carrier mobility up to 4.04×103 cm2V−1s−1 leading to a metal-like electrical conductivity. Meanwhile, γ-PbSnX2 both have high Seebeck coefficients, resulting in high power-factors, and also shows intrinsic low lattice thermal conductivity of 6-8 W/mK at room temperature. The lower lattice thermal conductivity and high power-factors resulted in excellent thermoelectric performance. The high ZT values of γ-PbSnS2 and γ-PbSnSe2 were as high as 2.65 and 2.96 at 900 K, respectively. The result suggests that the monolayer γ-PbSnX2 are better candidates for excellent thermoelectric performance.

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Ab Initio Phonon Transport Based on Nonequilibrium Green's Function Formalism: A Practical Approach

Tran,

D’Agosta,

Bescond

et al. 2024

Physica Status Solidi (b)

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Herein, a highly practical first‐principles approach for studying phonon transport across various materials, ranging from low‐dimensional systems to three‐dimensional bulk structures, as well as nanostructures, is presented. This method integrates the nonequilibrium Green's function (NEGF) formalism with ab initio calculations of dynamical matrices generated by Quantum Espresso. A detailed technical approach for extracting atomistic force constants and forming dynamical matrices that adhere to the tri‐diagonal technique within the NEGF framework is provided. Additionally, an efficient method for constructing dynamical matrices of conventional cells from those of primary cells is introduced, remarkably reducing the computational costs associated with density‐functional theory calculations. The robustness and applicability of this methodology are validated through several case studies.

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Nonequilibrium Green’s function method for phonon heat transport in quantum system

Cited by 8 publications

References 228 publications

Tuning quantum heat transport in magnetic nanostructures by spin-phonon interaction

Tuning quantum heat transport in magnetic nanostructures by spin-phonon interaction

<span aria-describedby="tippy-17">High Thermoelectric Performance of a Novel Monolayer γ-PbSnX2(X=S, Se, Te): Predicted by First-Principles

Ab Initio Phonon Transport Based on Nonequilibrium Green's Function Formalism: A Practical Approach

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