Thermal Engineering in Low‐Dimensional Quantum Devices: A Tutorial Review of Nonequilibrium Green's Function Methods

Chen, Xiaobin; Liu, Yizhou; Duan, Wenhui

doi:10.1002/smtd.201700343

Cited by 24 publications

(17 citation statements)

References 233 publications

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“…The non‐equilibrium Green's function (NEGF) method enables to exactly solve the quantum ballistic transport problem, making it a powerful theoretical tool for studying the quantum thermal conductance of nanomaterials . It has been widely used to explore the quantum thermal conductance of carbon nanotubes and graphene nanoribbons, achieved good agreement with experimental measurement. Here, we adopt this method to study the thermal conductance of H‐BNT.…”

Section: Methodsmentioning

confidence: 99%

The Ultrahigh Quantum Thermal Conductance of Hydrogenated Boron Nanotubes

He¹,

Li²,

Yan³

et al. 2019

Physica Status Solidi (b)

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Using first‐principles calculations and phonon dispersion analysis, the authors demonstrate theoretically that a hydrogenated monolayer borophene sheet can form a stable nanotube structure, denoted as H‐BNT. Combined with non‐equilibrium Green's function method, it is found that although thermal conductance of H‐BNT is lower than its carbon counterpart in the high‐temperature limit, at room temperature the phonon thermal conductance of H‐BNT is only slightly lower (2%) than carbon nanotube with the similar diameter. The high room temperature thermal conductance of boron nanotube is attributed to the light atomic mass of boron, strong interatomic force between boron atoms and high atomic density. Our studies shed light on the nature of quantum thermal transport in low‐dimensional materials, and can help in developing boron‐based nanoscale devices.

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Section: Methodsmentioning

confidence: 99%

The Ultrahigh Quantum Thermal Conductance of Hydrogenated Boron Nanotubes

He¹,

Li²,

Yan³

et al. 2019

Physica Status Solidi (b)

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“…The QVH‐like states support valley‐polarized boundary states with valley‐momentum locking. The valley‐momentum locking relation can be used to realize a phonon valley filter . Moreover, at the interface between sample and air, the refraction of the boundary states into the air is limited to a narrow angle which can be utilized to realize acoustic antennas (Figure b).…”

Section: Applications Of Phononic Topological Statesmentioning

confidence: 99%

“…The valley-momentum locking relation can be used to realize a phonon valley filter. [86] Moreover, at the interface between sample and air, the refraction of the boundary states into the air is limited to a narrow angle which can be utilized to realize acoustic antennas (Figure 10b). Besides, since the topological boundary states are not easily scattered, the patterned topological domain boundary with one or multiple detours can realize acoustic delay lines with one or multiple time steps (Figure 10c).…”

Section: Applications Of Phononic Topological Statesmentioning

confidence: 99%

Topological Phononics: From Fundamental Models to Real Materials

Liu

Chen

2019

Adv Funct Materials

Self Cite

186

103

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Effective manipulation of phonons is crucial to modern energy‐information science and technologies but limited by the charge neutral and spinless nature of phonons. Recently, novel quantum concepts, including Berry phase, topology, and pseudospin, are introduced to phonon systems, providing fundamentally new routes to control phonons, opening an emerging field of “topological phononics.” Here, the basic concepts of Berry phase, topology, and pseudospin for phonons are introduced. Also, recent research progresses on various phononic topological states are reviewed, including phononic Su‐Schrieffer‐Heeger‐like states in 1D, quantum anomalous Hall‐like states, quantum valley Hall‐like states, and quantum spin Hall‐like states in 2D, and phononic Weyl points, nodal lines, and topological insulators in 3D. In addition to the fundamental models, material realizations and potential applications of topological phononics are comprehensively presented.

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“…In combination of the Keldysh NEGF and SCF theory, quantum transport calculations could be done, for example, by the nanoDCAL distribution . The manual for nanoDCAL is very helpful.…”

Section: Photoresponsivity and Photocurrentmentioning

confidence: 99%

“…In combination of the Keldysh NEGF and SCF theory, quantum transport calculations could be done, for example, by the nanoDCAL distribution. [232][233][234][235][236][237][238][239][240][241] The manual for nanoDCAL is very helpful. It should keep in mind that NEGF-SCF theory is not a ground state theory because it is determined by a nonvibrational and nonequilibrium density matrix.…”

Section: Photoresponsivity and Photocurrentmentioning

confidence: 99%

Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

Wei

Huang

Dai

2019

WIREs Comput Mol Sci

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Solar energy bears great potential in the substitution of conventional fossil fuels to enable a sustainable world. In order to harness and use solar energy, photocatalytic and photovoltaic systems made of semiconductor materials have been developed to convert sunlight into energy (electricity) based on the photoelectrochemical effects.Photoelectric events are related with the light-energy (electricity) conversion process, including photon absorption, photoexcited charge carrier separation and recombination, charge carrier transport, and photocurrent generation, as well as electron plasmonic resonance. We focus on the recent state-of-the-art simulation methods correspondingly mimicking these photogenerated charge carrier behaviors, taking electron-phonon, electron-exciton, and exciton-exciton interactions into account. Results can be obtained from the standard density function theory (DFT) for ground-state properties, many-body perturbation theory for band gap renormalization and optical absorption, time-domain DFT in combination with nonadiabatic molecular dynamics for photoexcitation dynamics, nonequilibrium Green's function and self-consistent theory for charge carrier transport properties, and classical Maxwell's equations in discrete dipole approximation for localized surface plasmon resonance absorption and near-field enhancement. In combination of the results from these simulation methods, a complete and consistent picture describing the fundamental photoelectric process in light-energy (electricity) conversion could be obtained. Simulation results offer guidelines for experimental efforts and provide new basic insights into the underlying mechanisms and the design principles for next-generation photocatalytic and photovoltaic devices of high solar light utilization efficiency.

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Thermal Engineering in Low‐Dimensional Quantum Devices: A Tutorial Review of Nonequilibrium Green's Function Methods

Cited by 24 publications

References 233 publications

The Ultrahigh Quantum Thermal Conductance of Hydrogenated Boron Nanotubes

The Ultrahigh Quantum Thermal Conductance of Hydrogenated Boron Nanotubes

Topological Phononics: From Fundamental Models to Real Materials

Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

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