Computational nanoscience for energy-efficient electronic and thermoelectric materials and devices

随着纳米技术的不断进步，电子电路的激进规模和小型化已经达到了由耗散设定的基本极限。与此同时，不断减少的自然资源可能会增加能源的成本，并限制能源消耗，不仅是在电子设备上，而且在更广泛的范围内。此外，便携式消费电子产品的流行给有限的便携式能源带来了压力，小电池无法跟上日益耗电的设备的步伐。总而言之，这些趋势突显了电子材料和器件的需求，它们以一种全新的方式对待能量，并利用热效应来重新捕获、存储和操纵热能，而不是将其作为电子和其他工艺的废物处理。这项研究涉及对半导体纳米结构中耦合的电热和热电输运的全面模拟。这项工作的结果使人们能够从根本上了解纳米结构中的非线性和非平衡的电和热传输，并通过最小化损耗、通过热电Peltier效应回收废热以及通过使用高效的纳米结构热电材料改进电路层面的热管理来设计更节能的半导体器件。此外，研究人员还探索了先进的纳米级换热控制设计，并基于将热存储和传输作为电子电路中的附加状态变量来设计纳米级热整流器、热阀和新型器件。研究人员使用NanHUB和therMalHUB在线科学门户来传播结果，并将这项工作提供给更广泛的科学界，使学生和研究人员能够从NSF对计算科学和网络基础设施的投资中受益

As the progress in nanotechnology continues, aggressive scaling and miniaturization of electronic circuits has reached a fundamental limit set by dissipation. At the same time, dwindling natural resources threaten to increase the cost of energy sources, and limit energy consumption not just in electronic devices, but on a much broader scale. In addition, popularity of portable consumer electronics has put a strain on limited portable energy sources and small batteries cannot keep pace with increasingly power-hungry gadgets. Combined, these trends highlight the need for electronic materials and devices that treat energy in a fundamentally new way and use thermal effects to their advantage in order to recapture, store, and manipulate thermal energy rather than treating it as a waste by-product of electronic and other processes.This research involves comprehensive simulation of coupled electro-thermal and thermoelectric transport in semiconductor nanostructures. The results of this work allow a fundamental understanding of non-linear and non-equilibrium electrical and thermal transport in nanostructures, and enable the design of more energy efficient semiconductor devices by minimizing dissipation, recovering waste heat through the thermoelectric Peltier effect, and improving thermal management on the circuit level by using efficient nanostructured thermoelectrics. In addition, the investigators explore the design of advanced nanoscale control of heat transfer, and design nanoscale thermal rectifiers, heat valves, and novel devices based on using heat storage and transport as an additional state variable in electronic circuits. The investigators use the nanoHUB and thermalHUB on-line scientific portals to disseminate results and make this work available to the broader scientific community, allowing students and researchers to benefit from NSF's investment into computational science and cyberinfrastructure