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

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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