CAREER:Excited States Properties of Semiconductors and Nanostructures: Methodology Developments, Practical Applications, and Education

职业:半导体和纳米结构的激发态特性:方法开发、实际应用和教育

基本信息

  • 批准号:
    0946404
  • 负责人:
  • 金额:
    $ 45万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Continuing Grant
  • 财政年份:
    2010
  • 资助国家:
    美国
  • 起止时间:
    2010-06-01 至 2016-05-31
  • 项目状态:
    已结题

项目摘要

TECHNICAL SUMMARYThis CAREER award supports computational research and education that will advance accurate and efficient calculations of quasiparticle and optical excitations in a variety of bulk materials and nanostructures. Excited state properties of semiconductors and nanostructures are currently subjects of intensive investigation in response to future demand for energy-related optoelectronic applications, such as solar cells and solid-state lighting. A first-principles understanding of excited state properties of semiconductors and nanostructures would enable the full potential of these materials to be realized for technological applications. A quantitative first-principles description of excitations in solids including both electron-electron and electron-hole correlations also remains a major fundamental challenge. This research will address current difficulties in calculating the excited state properties of materials with the general goal of developing new methods and techniques for systems containing strongly localized electrons and improving the efficiency and convergence of excited state calculations. Specifically, the methodology development includes: (1) combined generalized Kohn-Sham and GW approaches for more accurate accounts of the effects of semicore electrons on the valence electronic properties, (2) new techniques to improve the convergence of the GW calculations, and (3) more efficient interpolation techniques for evaluating the kernel that appears in the Bethe-Salpeter equation. These new developments will then be applied to the study of excited state properties of important systems such as III-nitrides and II-oxides, including bulk materials and nanostructures, as well as defect-related excited state properties.The educational activities of this CAREER award include student training and new course development in computational materials science. A web-based interactive tool for visualizing various solid state properties will be also developed. This project will be incorporated into the successful ?Physics and Art? project in the Department of Physics at SUNY Buffalo, which targets both physics students and general public to promote physics education. The long-term goal of the outreach activities is to promote the awareness of the general public on the urgency of energy-related problems and research. This goal will be achieved by public presentations and demonstrations, as well as by establishing and nurturing international collaborations on energy-related research.NONTECHNICAL SUMMARYThis CAREER award supports computational and theoretical research and education that will enable more accurate and efficient computer calculations of how materials produce and interact with light. The reliable calculation of optical properties of materials starting only from the identity of the constituent atoms and their arrangement remains a formidable challenge to the field. The methods and techniques to be developed in this research activity are aimed at overcoming these challenges. Computational tools and techniques developed will be applied to semiconductor materials and nanostructures which have energy-related applications such as solar cells and solid-state lighting. The research will help not only in providing an atomic-scale understanding of experiments, but also in exploiting the full potential of these materials in energy-related optoelectronic applications. The computational techniques and tools contribute to the cyberinfrastructure of the broader materials research community.The educational activities of this CAREER award include student training and new course development in computational materials science. A web-based interactive tool for visualizing various solid state properties will be also developed. This project will be incorporated into the successful ?Physics and Art? project in the Department of Physics at SUNY Buffalo, which targets both physics students and general public to promote physics education. The long-term goal of the outreach activities is to promote the awareness of the general public on the urgency of energy-related problems and research. This goal will be achieved by public presentations and demonstrations, as well as by establishing and nurturing international collaborations on energy-related research.
该职业奖支持计算研究和教育,这将促进各种散装材料和纳米结构中准粒子和光学激发的准确和有效的计算。半导体和纳米结构的激发态性质是当前针对未来与能量相关的光电应用(例如太阳能电池和固态照明)的需求而进行深入研究的主题。对半导体和纳米结构的激发态性质的第一原理理解将使这些材料的全部潜力在技术应用中得以实现。一个定量的第一性原理描述的激发固体,包括电子-电子和电子-空穴的相关性也仍然是一个重大的基本挑战。这项研究将解决目前在计算材料的激发态性质方面的困难,其总体目标是为含有强局域电子的系统开发新的方法和技术,并提高激发态计算的效率和收敛性。具体来说,方法的发展包括:(1)结合广义Kohn-Sham和GW方法更准确地帐户的半核电子的价电子性质的影响,(2)新的技术,以提高GW计算的收敛性,和(3)更有效的插值技术,用于评估出现在Bethe-Salpeter方程的内核。这些新的发展将应用于重要体系的激发态性质研究,如III-氮化物和II-氧化物,包括块体材料和纳米结构,以及与缺陷相关的激发态性质。这个CAREER奖的教育活动包括学生培训和计算材料科学的新课程开发。还将开发一个基于网络的互动工具,用于可视化各种固态特性。这个项目将被纳入成功?物理与艺术?纽约州立大学布法罗物理系的一个项目,目标是物理学生和公众,以促进物理教育。外联活动的长期目标是提高公众对与能源有关的问题和研究的紧迫性的认识。这一目标将通过公开演讲和演示,以及建立和培养能源相关研究的国际合作来实现。非技术性总结该职业奖支持计算和理论研究和教育,使材料如何产生光和与光相互作用的计算机计算更加准确和有效。仅从组成原子的身份及其排列开始可靠地计算材料的光学性质仍然是该领域的一个巨大挑战。在这项研究活动中开发的方法和技术旨在克服这些挑战。 开发的计算工具和技术将应用于半导体材料和纳米结构,这些材料和纳米结构具有与能源相关的应用,如太阳能电池和固态照明。这项研究不仅有助于提供原子尺度的实验理解,还有助于充分利用这些材料在能源相关光电子应用中的潜力。计算技术和工具有助于更广泛的材料研究社区的网络基础设施。该CAREER奖的教育活动包括学生培训和计算材料科学的新课程开发。还将开发一个基于网络的互动工具,用于可视化各种固态特性。这个项目将被纳入成功?物理与艺术?纽约州立大学布法罗物理系的一个项目,目标是物理学生和公众,以促进物理教育。外联活动的长期目标是提高公众对与能源有关的问题和研究的紧迫性的认识。这一目标将通过公开介绍和示范以及建立和促进能源相关研究的国际合作来实现。

项目成果

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Peihong Zhang其他文献

Accurate Band Gap Prediction Based on an Interpretable Δ-Machine Learning
基于可解释的 Δ 机器学习的准确带隙预测
  • DOI:
  • 发表时间:
    2022
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Lingyao Zhang;Tianhao Su;Musen Li;Fanhao Jia;Shunbo Hu;Peihong Zhang;W. Ren
  • 通讯作者:
    W. Ren
非IgM型淋巴浆细胞淋巴瘤临床及生物学特征研究
非IgM型淋巴结病的特殊生物学研究
Clinicopathological studies on bone marrow involvement of mantle cell lymphoma
  • DOI:
    10.1097/01.pat.0000454441.24672.0a
  • 发表时间:
    2014-01-01
  • 期刊:
  • 影响因子:
  • 作者:
    Zhanqi Li;Enbin Liu;Qi Sun;Fujun Sun;Qingying Yang;Peihong Zhang;Kun Ru
  • 通讯作者:
    Kun Ru
Morphology Changes of Both Corona Aged Original and Nano-inorganic Hybrid Polyimide Films Characterized by SEM
SEM表征电晕老化原始薄膜和纳米无机杂化聚酰亚胺薄膜的形貌变化
Effect of rear wall inclination on cavity acoustic characteristics at high Mach numbers
后壁倾角对高马赫数空腔声学特性的影响

Peihong Zhang的其他文献

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

Speeding up GW quasiparticle calculations to meet the challenge of fast and accurate materials prediction
加速 GW 准粒子计算,应对快速准确材料预测的挑战
  • 批准号:
    1506669
  • 财政年份:
    2015
  • 资助金额:
    $ 45万
  • 项目类别:
    Continuing Grant
SGER: Chemical Frustration and the Design of New Hydrogen Storage Materials
SGER:化学挫败与新型储氢材料的设计
  • 批准号:
    0844720
  • 财政年份:
    2008
  • 资助金额:
    $ 45万
  • 项目类别:
    Standard Grant

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    2339995
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    2339615
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    2237674
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    2023
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CAREER: EXTENDING GROUND STATE QUANTUM CHEMISTRY TO EXCITED STATES
事业:将基态量子化学扩展到激发态
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    1512886
  • 财政年份:
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CAREER: Surface-Enhanced Nonlinear Spectroscopy: Mapping Electronic Excited States, Probing Surface Adsorbate Structure, and Ultrasensitive Detection
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  • 财政年份:
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CAREER: Characterization of excited electronic states of DNA using novel algorithms based on time-dependent density functional theory
职业:使用基于时间相关密度泛函理论的新颖算法表征 DNA 的激发电子态
  • 批准号:
    0748448
  • 财政年份:
    2008
  • 资助金额:
    $ 45万
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职业:激发态的精确量子化学方法
  • 批准号:
    0645380
  • 财政年份:
    2007
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  • 批准号:
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  • 财政年份:
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  • 资助金额:
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