RUI:CMMT:Multiscale Theory of Nano-Porous Electronic Materials: Case Study of Structure-leakage Relationships in Silicon Carbide Alloys

该奖项支持旨在理解纳米多孔电子材料的电子输运特性的理论和计算研究和教育，纳米多孔电子材料是固体材料，其内部分布着许多小孔，因此它们的密度大大降低。类似于双窗格窗中的气隙在改善其绝缘性能方面的作用，这些孔隙改善了电子传输材料的绝缘性能。在这个项目中，PI和他的团队将开发一个理论，在许多长度尺度上有效，用于研究纳米多孔碳化硅的电子特性，这种材料被电子工业开发为高性能电子设备的绝缘体，如笔记本电脑、手机和超级计算机中使用的处理芯片。目的是确定这些系统中天然存在的杂质和微观缺陷对宏观设备操作的影响。该方法将使用非常精确的量子力学方法来研究小模型系统中的缺陷，并根据这些小模型计算的信息开发更大的模型，以预测实际设备的电子输运性质。该团队将与领先的实验家密切合作，以实现理论和实验之间的反馈循环。该项目将包括通过研究和相关活动来教育本科生和研究生。两名本科生将参观研究机构，接受来自合作小组的科学家的培训。研究成果将在会议上展示，工作成果将与行业代表分享。该项目的成果将在相关工作的背景下进行，并在为期一天的研讨会上向包括高中教师、大学生和教职员工在内的广大观众展示。该奖项支持理论和计算研究和教育，旨在了解导致氢化非晶碳化硅（a-SiC）合金泄漏的微结构点缺陷，这是纳米电子和机电应用中使用的重要材料。具体地说，在高度集成电路中，这种合金用作线路末端的介电材料。PI和他的团队将使用最先进的密度泛函计算和其他计算方法，结合实验数据来阐明设备质量样品中缺陷的特性。基于最近的实验研究，我们获得了大量关于氢化a- sic器件泄漏电流的新信息，新的微观模型将被开发出来，以匹配实验密度的范围。蒙特卡罗建模方法将用于探索实验中发现的可变化学排列。利用新的微观模型，PI和他的团队将探索候选点缺陷，表征它们的特性，并找到与实验泄漏数据相匹配的点缺陷。缺陷计算的结果将被纳入与实验系统相匹配的宏观泄漏模型，并有助于氢化a- sic中氢键的态密度热力学模型的发展。计算工作将与领先的实验家密切合作，以允许理论和实验之间的反馈循环。研究结果对开发新型低密度氢化a-SiC纳米电子材料和设计新型非晶纳米材料具有重要意义。该项目将包括通过研究和相关活动来教育本科生和研究生。两名本科生将参观研究机构，接受来自合作小组的科学家的培训。研究成果将在会议上展示，工作成果将与行业代表分享。该项目的成果将在相关工作的背景下进行，并在为期一天的研讨会上向包括高中教师、大学生和教职员工在内的广大观众展示。

NON-TECHNICAL SUMMARYThis award supports theoretical and computational research and education aimed at understanding the electronic transport properties of nano-porous electronic materials, which are solid materials that have many tiny holes distributed throughout their interior so that their density is greatly reduced. Similar to the function of the air gap in a double paned window in improving its insulating properties, these pores improve the insulating properties of the material for electron transport. In this project, the PI and his team will develop a theory, valid across many orders of length scales, for investigating the electronic properties of nano-porous silicon carbide, a material which is being developed by the electronics industry as an insulator for high performance electronic devices, such as the processing chips used in laptops, cell phones and supercomputers. The goal is to determine the influence of impurities and microscopic defects naturally occurring in these systems on the macroscopic device operation. The approach will be to use very accurate quantum mechanical methods to study defects in small model systems and to develop larger models, based on information from these small model calculations, to predict the electronic transport properties of actual devices. The team will work in close collaboration with leading experimentalists to allow a feedback loop between theory and experiment.This project will involve educating undergraduate and graduate students through research and related activities. Two undergraduates will visit research institutions to be trained by scientists from collaborating groups. Research results will be presented at meetings and work will be shared with industry representatives. The results from this project will be placed in context of related work and presented in a day-long workshop accessible to a wide audience including high school teachers, college students and faculty.TECHNICAL SUMMARYThis award supports theoretical and computational research and education aimed at understanding the microstructural point defects that cause leakage in hydrogenated amorphous silicon carbide (a-SiC) alloys, which are important materials employed in nano-electronics and electro-mechanics applications. Specifically, in highly integrated circuits, such alloys serve as a back-end-of-the-line dielectric material. The PI and his team will use state-of-the-art density functional calculations and other computational methods in combination with experimental data to elucidate the properties of defects in device quality samples. Based on recent experimental studies that have led to a wealth of new information on leakage currents in devices incorporating hydrogenated a-SiC, new microscopic models will be developed to match the range of experimental densities. Monte Carlo modeling methods will be used to explore the variable chemical arrangements found experimentally. Using the new microscopic models, the PI and his team will explore candidate point defects, characterize their properties, and find a match to the experimental leakage data. The results of the defect calculations will be incorporated into macroscopic leakage models with length scales matching the experimental systems and help in the development of a density of states thermodynamic model for hydrogen bonding in hydrogenated a-SiC. The computational work will be performed in close collaboration with leading experimentalists to allow a feedback loop between theory and experiment. The results will be valuable for developing new low-density hydrogenated a-SiC for nano-electronics applications, and for designing new amorphous nanomaterials.This project will involve educating undergraduate and graduate students through research and related activities. Two undergraduates will visit research institutions to be trained by scientists from collaborating groups. Research results will be presented at meetings and work will be shared with industry representatives. The results from this project will be placed in context of related work and presented in a day-long workshop accessible to a wide audience including high school teachers, college students and faculty.