Project Description

Electro-thermal coupled transport across material interfaces is a limiting factor for many emerging material and device applications including nanoelectronic devices, electronics cooling, thermoelectric power generation, and batteries. Current understanding on both electrical interfacial transport and thermal interfacial transport is limited, although theoretical/computational research has addressed isolated challenges. Moreover, treating electron and phonon transports across complex interfaces in a coupled manner has just started, despite their ubiquitous occurrence in nanomaterials. To address these scientific gaps, the goal of this project is to develop multiscale multiphysics simulation tools to predict electron-phonon coupled interfacial transport properties, and then use the knowledge to design interfaces with enhanced performance. The project is built upon Professors Xiulin Ruan and Gerhard Klimeck’s previous works on electron, phonon, and their coupled transport across interfaces. The project will investigate electron transmission, phonon transmission, electron-phonon coupling and nonequilibrium by integrating first principles calculations, Green’s function methods, mismatch models, Boltzmann transport equation, and NEMO5. Semiconductor-semiconductor and semiconductor-metal interfaces promising for electronic, thermal, and battery applications will be investigated in detail. This work will inspire and guide new experiments rather than merely interpreting existing experimental data, and will significantly reduce the time to discover, assess, and develop innovative material interfaces.

Start Date 

Spring or Summer 2020

Postdoc Qualifications 

The candidate is expected to have earned (or will earn in the near future) a PhD degree in Mechanical Engineering, Electrical Engineering, Physics, or other relevant fields. Previous research experience and scientific publications related to first principles calculations, Green’s function methods, and/or molecular dynamics are desired. The candidate should also have excellent communication (writing and speaking) skills.

Co-advisors 

Xiulin Ruan
ruan@purdue.edu
Professor, School of Mechanical Engineering
https://engineering.purdue.edu/NANOENERGY/

Gerhard Klimeck
gekco@purdue.edu
Professor, School of Electrical and Computer Engineering, and Director of the Network for Computational Nanotechnology
https://engineering.purdue.edu/gekcogrp/

References 

T.L. Feng, Y. Zhong, J.J. Shi, and X.L. Ruan, "Unexpected high inelastic phonon transport across solid-solid interface: Modal nonequilibrium molecular dynamics simulations and Landauer analysis," Phys. Rev. B 99, 045301 (2019).

T.L. Feng, W.J. Yao, J.J. Shi, Z.Y. Wang, X. Li, B.Y. Cao, and X.L. Ruan, “Phonon thermal nonequilibrium and coupling in nanomaterials and across interfaces”, Phys. Rev. B, 95, 195202 (2017)

Z.X. Lu, Y. Wang, and X.L. Ruan, “Metal/dielectric thermal interfacial transport considering cross-interface electron-phonon coupling: Theory, two-temperature molecular dynamics, and thermal circuit”, Phys. Rev. B 93, 064302 (2016).

Kai Miao, S. Sadasivam, James Charles, Gerhard Klimeck, Timothy Fisher, Tillmann Kubis, "Büttiker probes for dissipative phonon quantum transport in semiconductor " Applied Physics Letters 108, 113107 (2016); doi:10.1063/1.4944329

Parijat Sengupta, Yaohua Tan, Gerhard Klimeck, Junxia Shi, "Low-temperature thermal transport and thermopower of monolayer transition metal dichalcogenide semiconductors" Journal of Physics Condensed Matter, Vol: 29, Issue: 40, Article Number: 405701, OCT 11, 2017;doi:10.1088/1361-648X/aa8087