CDS&E: Coupled Electro-Thermal Transport in Two-Dimensional Materials and Heterostructures

CDS

• 批准号: 2302879
• 负责人: Zlatan Aksamija
• 金额: $ 31.26万
• 依托单位: University of Utah
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-05-15 至 2026-04-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2302879&HistoricalAwards=false
• 关键词: CDS& Coupled; Electro; Thermal; Transport; CDS& Coupled; Electro; Thermal; Transport

This project is funded through the Computational and Data-Enabled Science and Engineering program by contributions from Condensed Matter and Materials Theory program of the Division of Materials Research and the Thermal Transport Processes program of the Division of Chemical, Bioengineering, Environmental, and Transport Systems.NONTECHNICAL SUMMARYThis award supports computational research for the development and applications of a simulation tool to model the transport of charge and heat carriers in two-dimensional (2D) materials. 2D materials are a broad cohort of novel materials in the form of atomically thin sheets having a thickness of only one or a few atoms. Owing to their ultimate thinness, such materials hold tremendous promise as a platform for future energy-efficient nanoelectronic and energy devices, which may enable extremely dense integrated circuits, and wearable and multifunctional electronics. Electronic and thermal properties of materials are not only mutually coupled but strongly interdependent: electrical resistance increases drastically with temperature, which, in turn, increases heat dissipation, creating hot spots that waste energy and limit performance. This is particularly pronounced in 2D materials, whose atomic thinness and relatively weak coupling to the environment may present a bottleneck to heat removal. In this project, the PI will develop and release a code that treats the dynamics of charge and heat carriers concurrently in various 2D materials of scientific and technological relevance. The code to be developed will be disseminated freely to the community, along with maintaining a dedicated website for forums and documentation. This award also supports the PI's educational and outreach activities, which include training and mentoring the next generation of computational materials scientists and introducing computational science to students across levels, by redesigning core materials courses, recruiting underrepresented students in science, math, and engineering disciplines, and creating free online educational modules to teach undergraduate students high-performance and parallel computing.TECHNICAL SUMMARYThis award supports computational research for the development and applications of a simulation tool to solve the coupled Boltzmann transport equations for electrons and phonons in two-dimensional (2D) materials. Simulating thermal dissipation inside 2D nanostructures requires a two-way coupled treatment of electrons and heat, the latter being transported by phonons. Computing electron-phonon coupling from first principles and solving the electron and phonon Boltzmann transport equations using ab initio inputs has now reached full maturity. However, there is a critical need for a platform that will enable studying non-isothermal transport, where electron and phonon populations are simulated concurrently so that phonons generated by electron-phonon coupling are tracked and their distribution/temperature fed back into electron transport and vice versa. To address this need, the PI will develop and release a code, called CelphonBTE2D, for two-way coupled electron-phonon Boltzmann transport simulation of 2D materials and heterostructures. The code will build on first-principles data to enable predictive simulation for realistic applications. The code to be developed will be disseminated via the nanoHUB, which will host source code and track usage, along with a dedicated website for forums and documentation. This award also supports the PI's educational and outreach activities, which include training and mentoring the next generation of computational materials scientists and introducing computational science to students across levels, by redesigning core materials courses, recruiting underrepresented students in STEM disciplines, and creating free online educational modules to teach undergraduate students high-performance and parallel computing.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.

This project is funded through the Computational and Data-Enabled Science and Engineering program by contributions from Condensed Matter and Materials Theory program of the Division of Materials Research and the Thermal Transport Processes program of the Division of Chemical, Bioengineering, Environmental, and Transport Systems.NONTECHNICAL SUMMARYThis award supports computational research for the development and applications of a simulation tool to model the transport of charge and heat carriers in two-dimensional (2D) materials. 2D材料是一种庞大的新型材料，其原子薄片的形式只有一个或几个原子。由于它们的最终薄度，这种材料具有巨大的希望，作为未来能源有效的纳米电源和能量设备的平台，这可能使极其密集的集成电路以及可穿戴和多功能电子设备。材料的电子和热性能不仅是相互耦合的，而且强烈相互依存：电阻随温度而大大增加，这反过来又增加了散热，从而产生了浪费能量并限制性能的热点。这在2D材料中尤其明显，其原子薄度和相对较弱的与环境的耦合可能会带来瓶颈以去除热量。在该项目中，PI将开发和发布一项代码，以在科学和技术相关性的各种2D材料中同时处理电荷和热载体的动态。要开发的代码将自由传播给社区，并维护专门的论坛和文档网站。该奖项还支持PI的教育和外展活动，其中包括培训和指导下一代计算材料科学家，并通过重新设计核心材料课程，向学生介绍计算科学，并向学生介绍计算科学，从而在科学，数学和工程学领域招募缺乏代表性的学生，并创建自由的在线教育研究，以教导学生的高级计算，以教学范围的计算库来汇总计算的学生，以教学班级的计算。在二维（2D）材料中求解电子和声子的耦合玻尔兹曼传输方程的模拟工具的开发和应用。模拟2D纳米结构内的热耗散需要对电子和热量进行双向耦合处理，后者由声子运输。从第一原理计算电子偶联，并使用从头算输入来求解电子和声子螺栓传输方程，现在已经达到了完全成熟度。但是，对于一个将能够研究非等温传输的平台的迫切需要，在该平台中同时模拟电子和声子种群，以便跟踪由电子 - 音波耦合产生的声子，并将其分布/温度送回电子传输，反之亦然。为了满足这一需求，PI将开发和发布一个称为Celphonbte2d的代码，用于对2D材料和异质结构的双向耦合电子托管玻尔兹曼传输模拟。该代码将基于第一原理数据，以实现对现实应用程序的预测模拟。将要开发的代码将通过NanoHub进行传播，该纳米hub将托管源代码和跟踪使用情况，以及专门的论坛和文档网站。该奖项还支持PI的教育和外展活动，其中包括培训和指导下一代计算材料科学家，并通过重新设计核心材料课程，在STEM学科中招募不足的学生来向学生介绍计算科学，并向跨级别的学生介绍计算科学，并在线教育模式不断地宣传宣传和并行计算。通过使用基金会的知识分子和更广泛影响的评论标准来通过评估来支持。