RUI: Exciton-Phonon Interactions in Solids based on Time-Dependent Density Functional Perturbation Theory

RUI:基于瞬态密度泛函微扰理论的固体中激子-声子相互作用

基本信息

  • 批准号:
    2105918
  • 负责人:
  • 金额:
    $ 27.75万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Continuing Grant
  • 财政年份:
    2022
  • 资助国家:
    美国
  • 起止时间:
    2022-11-15 至 2025-10-31
  • 项目状态:
    未结题

项目摘要

NONTECHNICAL SUMMARYThis award supports computational research and educational activities to advance the understanding of interactions between excited electrons and lattice vibrations in semiconductors and insulators. When an electron is excited to a higher-energy state, it leaves an empty spot with a positive charge known as a hole. The electron and the hole can be strongly bound to each other in an excitonic state. The interactions between phonons (quantization of lattice vibrations) and excitons play a crucial role in many chemical and materials problems. The goal of this research is to develop an accurate, versatile, and efficient first-principles approach to compute exciton-phonon interactions in extended and condensed-matter systems. The method will have applications in energy conversion and storage, ranging from photovoltaics to photocatalysis, photodetectors, photo-synthesis, optoelectronics, light-emitting diodes, and biosensors. In this project, the PI will apply the method to study the exciton-phonon interactions in two-dimensional van der Waals heterostructures, which are the new frontier for novel optoelectronic and photovoltaic device applications.The project will also provide cutting-edge educational and training opportunities to undergraduate and graduate students as well as postdoctoral scholars, who will gain valuable experience in computational materials science. The PI is fully committed to broadening participation and enhancing diversity in materials research and education by strengthening opportunities for underrepresented groups. A graduate course on the first-principles method will be developed to prepare the students for the research activities. The PI will also reach out to local high schools and community colleges through targeted recruitment, workshops, summer camps for high-school teachers, and curriculum development in community colleges.TECHNICAL SUMMARYThis award supports computational research and educational activities to develop a novel computational methodology for the study of coupled electron-ion dynamics with electronic excited states in semiconductors and insulators. Understanding, predicting, and ultimately controlling exciton behavior and coupled exciton-ion dynamics are central to diverse chemical and materials problems. Accurate and efficient first-principles methods are highly desired for quantitatively computing exciton-phonon interactions in real materials applications. The project goal is to develop an accurate, efficient, and robust first-principles approach to capture exciton-phonon interactions in semiconductors and insulators based on time-dependent density functional perturbation theory. The method developed will allow calculations of the exciton band structure, charge density, and ionic forces associated with the exciton state, non-adiabatic couplings between exciton states, the exciton-phonon coupling matrix, and exciton dynamical processes in extended solid systems. Fully unconstrained noncollinear magnetism will be implemented to determine excitonic properties in materials with a prominent spin-orbital coupling effect. Several levels of parallelization will be exploited, rendering computational codes amenable to massively parallel platforms. In this project, the method will be used to study the phonon-assisted interfacial charge and energy transfer in two-dimensional transition-metal dichalcogenide-based van der Waals heterostructures, unraveling the momentum transfer between excitons and phonons as well as intra/interlayer exciton-phonon interactions during interfacial exciton dynamics.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
非技术总结该奖项支持计算研究和教育活动,以促进半导体和绝缘体中激发电子和晶格振动之间相互作用的理解。当一个电子被激发到一个更高的能量状态时,它会留下一个带有正电荷的空点,称为空穴。电子和空穴可以在激子状态下彼此强烈结合。声子(晶格振动的量子化)和激子之间的相互作用在许多化学和材料问题中起着至关重要的作用。本研究的目标是开发一种准确,通用,高效的第一性原理方法来计算扩展和凝聚态物质系统中的激子-声子相互作用。该方法将在能量转换和存储中有应用,范围从光电子学到光电转换器、光电探测器、光合成、光电子学、发光二极管和生物传感器。在这个项目中,PI将应用该方法研究二维货车德瓦尔斯异质结构中的激子-声子相互作用,这是新型光电和光伏器件应用的新前沿,该项目还将为本科生和研究生以及博士后学者提供前沿的教育和培训机会,他们将获得宝贵的计算材料科学经验。PI完全致力于通过加强代表性不足的群体的机会来扩大参与并增强材料研究和教育的多样性。将开设一门关于第一性原理方法的研究生课程,为学生开展研究活动做好准备。PI还将通过有针对性的招聘、研讨会、高中教师夏令营以及社区大学课程开发等方式,深入当地高中和社区大学。技术概要该奖项支持计算研究和教育活动,以开发一种新的计算方法,用于研究半导体和绝缘体中的电子激发态的耦合电子-离子动力学。理解、预测和最终控制激子行为和激子-离子耦合动力学是各种化学和材料问题的核心。精确有效的第一性原理方法是定量计算激子-声子相互作用在真实的材料中的应用的迫切需要。该项目的目标是开发一种准确,高效和强大的第一性原理方法,以基于含时密度泛函微扰理论捕获半导体和绝缘体中的激子-声子相互作用。开发的方法将允许计算的激子能带结构,电荷密度,和离子力与激子状态,激子状态之间的非绝热耦合,激子-声子耦合矩阵,激子动力学过程中扩展的固体系统。完全不受约束的非共线磁性将被实施,以确定激子性质的材料具有突出的自旋轨道耦合效应。几个层次的并行化将被利用,使计算代码服从大规模并行平台。在本计画中,此方法将被用来研究二维过渡金属二硫族化合物基货车德瓦耳斯异质结构中声子辅助的界面电荷与能量转移,揭示了激子和声子以及内部/层间激子之间的动量传递,界面激子动力学过程中的声子相互作用。该奖项反映了NSF的法定使命,并已被认为是值得通过使用基金会的知识价值和更广泛的影响审查标准。

项目成果

期刊论文数量(2)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Exciton dispersion and exciton–phonon interaction in solids by time-dependent density functional theory
固体中激子色散和激子与声子相互作用的时间相关密度泛函理论
  • DOI:
    10.1063/5.0137326
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Liu, Junyi;Lu, Gang;Zhang, Xu
  • 通讯作者:
    Zhang, Xu
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Xu Zhang其他文献

Cyclic Controlled Quantum Teleportation Using Three-Dimensional Hyper-Entangled State
使用三维超纠缠态的循环控制量子隐形传态
Interpretable machine learning models for crime prediction
用于犯罪预测的可解释机器学习模型
  • DOI:
    10.1016/j.compenvurbsys.2022.101789
  • 发表时间:
    2022-06
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Xu Zhang;Lin Liu;Minxuan Lan;Guangwen Song;Luzi Xiao;Jianguo Chen
  • 通讯作者:
    Jianguo Chen
Loss Calculation, Thermal Analysis, and Measurement of Magnetically Suspended PM Machine
磁悬浮永磁电机的损耗计算、热分析和测量
Manipulator Arm Interactive Control in Unknown Underwater Environment
未知水下环境下机械臂交互控制
Unraveling the Dual Defect Sites in Graphite Carbon Nitride for Ultra-high Photocatalytic H2O2 Evolution
揭示石墨氮化碳中的双缺陷位点以实现超高光催化 H2O2 演化
  • DOI:
    10.1039/d1ee02369a
  • 发表时间:
    2022
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Xu Zhang;Peijie Ma;Cong Wang;Li-Yong Gan;Xianjie Chen;Peng Zhang;Yang Wang;Hui Li;Lihua Wang;Xiaoyuan Zhou;Kun Zheng
  • 通讯作者:
    Kun Zheng

Xu Zhang的其他文献

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{{ truncateString('Xu Zhang', 18)}}的其他基金

CAREER: Kirigami-Actuated Adaptive Metasurfaces with Dynamic Tunability enabled by 2D Materials
职业:由 2D 材料实现的具有动态可调性的剪纸驱动自适应超表面
  • 批准号:
    2239822
  • 财政年份:
    2023
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Continuing Grant
Conference: The Seventh Annual Meeting of SIAM Central States Section
会议:SIAM​​中部国家分会第七届年会
  • 批准号:
    2224003
  • 财政年份:
    2022
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Standard Grant
Collaborative Research: Lab-Data-Enabled Modeling, Numerical Methods, and Validation for a Three-Dimensional Interface Inverse Problem for Plasma-Material Interactions
协作研究:等离子体-材料相互作用的三维界面反问题的实验室数据建模、数值方法和验证
  • 批准号:
    2110833
  • 财政年份:
    2021
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Standard Grant
Topics of Immersed Finite Element Methods
浸入式有限元方法主题
  • 批准号:
    2005272
  • 财政年份:
    2019
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Standard Grant
Topics of Immersed Finite Element Methods
浸入式有限元方法主题
  • 批准号:
    1720425
  • 财政年份:
    2017
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Standard Grant

相似海外基金

CAREER: Nonlinear Dynamics of Exciton-Polarons in Two-Dimensional Metal Halides Probed by Quantum-Optical Methods
职业:通过量子光学方法探测二维金属卤化物中激子极化子的非线性动力学
  • 批准号:
    2338663
  • 财政年份:
    2024
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Continuing Grant
Collaborative Research: Moire Exciton-polariton for Analog Quantum Simulation
合作研究:用于模拟量子模拟的莫尔激子极化
  • 批准号:
    2344658
  • 财政年份:
    2024
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Standard Grant
Unraveling exciton dynamics for valleytronics applications with Time-resolved ARPES
利用时间分辨 ARPES 揭示谷电子学应用的激子动力学
  • 批准号:
    24K00561
  • 财政年份:
    2024
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Grant-in-Aid for Scientific Research (B)
Realizing High Temperature Exciton Condensates at Molecule/2D van der Waals Interfaces
在分子/2D 范德华界面实现高温激子凝聚
  • 批准号:
    2401141
  • 财政年份:
    2024
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Standard Grant
Collaborative Research: Moire Exciton-polariton for Analog Quantum Simulation
合作研究:用于模拟量子模拟的莫尔激子极化
  • 批准号:
    2344659
  • 财政年份:
    2024
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Standard Grant
New Horizons in the Atomistic Simulation of Charge and Exciton Transport in Optoelectronic Materials
光电材料中电荷和激子输运原子模拟的新视野
  • 批准号:
    2868548
  • 财政年份:
    2023
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Studentship
Collaborative Research: Probing and Controlling Exciton-Plasmon Interaction for Solar Hydrogen Generation
合作研究:探测和控制太阳能制氢的激子-等离子体激元相互作用
  • 批准号:
    2230729
  • 财政年份:
    2023
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Continuing Grant
Ultrafast Dephasing of Strongly Coupled Plasmon-Exciton States
强耦合等离子体激子态的超快相移
  • 批准号:
    2304905
  • 财政年份:
    2023
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Standard Grant
Collaborative Research: Thermal Transport via Four-Phonon and Exciton-Phonon Interactions in Layered Electronic and Optoelectronic Materials
合作研究:层状电子和光电材料中四声子和激子-声子相互作用的热传输
  • 批准号:
    2321302
  • 财政年份:
    2023
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Standard Grant
Collaborative Research: Thermal Transport via Four-Phonon and Exciton-Phonon Interactions in Layered Electronic and Optoelectronic Materials
合作研究:层状电子和光电材料中四声子和激子-声子相互作用的热传输
  • 批准号:
    2321301
  • 财政年份:
    2023
  • 资助金额:
    $ 27.75万
  • 项目类别:
    Standard Grant
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