Frequency-domain multiscale quantum mechanics/electromagnetics simulation method

Meng, Lingyi; Yin, Zhen‐Yu; Yam, ChiYung; Koo, SiuKong; Chen, Quan; Wong, Ngai; Chen, Guanhua

doi:10.1063/1.4853635

Cited by 21 publications

(26 citation statements)

References 36 publications

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“…To better understand the LSPR effect of AgNR, we use the finite volume method (FVM) to simulate the electromagnetic field of the perovskite layer with AgNR. Our simulation system is discretized into small rectangular building blocks, each characterized by a frequency‐dependent dielectric permittivity, ε , and magnetic permeability, μ .…”

Section: Resultsmentioning

confidence: 99%

Synergy of Plasmonic Silver Nanorod and Water for Enhanced Planar Perovskite Photovoltaic Devices

et al. 2019

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Perovskite solar cells (PSCs) have been widely studied during the past 10 years. Albeit the excellent light‐absorption ability, the thickness of the perovskite layer is limited to maintain effective control over morphology and carrier migration. Meanwhile, the quality of perovskite films is a crucial factor affecting the performance of final devices. The traditional one‐step process for preparing triple‐cation perovskite films suffers from small grain size, low crystallization quality, and many surface defects. Herein, in the process of triple‐cation perovskite‐based solar cells, a facile dosing strategy of a silver nanorods (AgNR) aqueous solution into the perovskite precursor is adopted. The localized surface plasmon resonance effect of AgNR enhances the light‐capture ability of the perovskite layer without increasing the thickness. At the same time, the presence of appropriate water helps to obtain high‐quality perovskite films with larger grain size and fewer defects. It is found that the synergy of AgNR and water successfully reduces the defect density and increases mobility significantly. Consequently, a power conversion efficiency of 20.18% and a short‐circuit current (JSC) of 22.08 mA cm−2 is achieved. Meanwhile, an excellent fill factor beyond 82% is reported, which is one of the highest values for triple‐cation hybrid PSCs.

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Section: Resultsmentioning

confidence: 99%

Synergy of Plasmonic Silver Nanorod and Water for Enhanced Planar Perovskite Photovoltaic Devices

et al. 2019

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“…5 Starting from the static solution, AC bias voltages at different frequencies are applied on the electrodes. 5 Starting from the static solution, AC bias voltages at different frequencies are applied on the electrodes.…”

Section: Molecular Electronicsmentioning

confidence: 99%

“…[2][3][4][5][6][7][8][9][10][11] At the nanoscale, details of atomistic disposition can be critical to the overall properties of the system. 7,8 Multiscale approaches have been recently applied to electronic devices, [3][4][5][6] where quantum mechanical models [12][13][14][15][16][17] are solved in conjunction with classical electromagnetics. One way to include appropriate multiple length scales is to connect atomistic models with continuum models.…”

Section: Introductionmentioning

confidence: 99%

“…One way to include appropriate multiple length scales is to connect atomistic models with continuum models. [3][4][5] The QM/EM method provides a general framework which allows the simultaneous treatment of multiple scales for investigation of interactions between charge carriers and electromagnetic field in different nanoscale devices including field-effect transistors (FETs), photovoltaic and plasmonic devices. In PCM, instead of explicit molecules, the solvent is modeled as a polarizable continuum medium which hosts solute molecules in its cavity.…”

Section: Introductionmentioning

confidence: 99%

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A multiscale quantum mechanics/electromagnetics method for device simulations

et al. 2015

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Multiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantum mechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantum mechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method.

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“…The trend toward the integration of nanophotonics with mesoscopic physics requires us to build a bridge between classical electrodynamics and quantum transport theory [10][11][12]. Electrodynamics of nanostructures is based, to a large degree, on the principles and methods of classical electrodynamics.…”

Section: Introductionmentioning

confidence: 99%

Integral equation technique for scatterers with mesoscopic insertions: Application to a carbon nanotube

et al. 2017

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We present the electromagnetic scattering theory for a finite-length nanowire with an embedded mesoscopic object. The theory is based on a synthesis of the integral equation technique of classical electrodynamics and the quantum transport formalism. We formulate Hallén-type integral equations, where the canonical integral operators from wire antenna theory are combined with special terms responsible for the mesoscopic structure. The theory is applied to calculate the polarizability of a finite-length single-walled carbon nanotube (CNT) with a short low-conductive section (LCS) in the microwave and subterahertz ranges. The LCS is modeled as a multichannel two-electrode mesoscopic system. The effective resistive sheet impedance boundary conditions for the scattered field are applied on the CNT surface. It is shown that the imaginary part of the polarizability spectrum has three peaks. Two of them are in the terahertz range, while the third is in the gigahertz range. The polarizability spectrum of the CNT with many LCSs has only one gigahertz peak, which shifts to low frequencies as the number of LCSs increases. The physical nature of these peaks is explained, and potential applications of nanoantennas are proposed.

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Frequency-domain multiscale quantum mechanics/electromagnetics simulation method

Cited by 21 publications

References 36 publications

Synergy of Plasmonic Silver Nanorod and Water for Enhanced Planar Perovskite Photovoltaic Devices

Synergy of Plasmonic Silver Nanorod and Water for Enhanced Planar Perovskite Photovoltaic Devices

A multiscale quantum mechanics/electromagnetics method for device simulations

Integral equation technique for scatterers with mesoscopic insertions: Application to a carbon nanotube

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