Thermal Transport in Semiconductors and Metals from First-Principle Calculations

Event Sponsor: 
Argonne Leadership Computing Facility Seminar
Start Date: 
Jun 22 2015 - 10:30am
Building/Room: 
Building 240/Room 4301
Location: 
Argonne National Laboratory
Speaker(s): 
Ankit Jain
Speaker(s) Title: 
Carnegie Mellon University
Host: 
Tim Williams

With miniaturization in size, thermal transport is becoming increasingly important in the design and realization of micro-electronic devices. Due to additional scattering of heat carriers at boundaries, the thermal conductivity of material is reduced in these devices. While the reduced thermal conductivity deteriorates device performance and could result in device failure for applications such as microprocessors, it is advantageous for thermoelectric energy conversion, where the figure of merit is inversely proportional to the thermal conductivity.

Our objective is to understand and predict the thermal transport physics in technologically important materials by using first-principles based density functional theory calculations and the Boltzmann transport equation. We consider phonon-phonon scattering in semiconductors and phonon-phonon and phonon-electron scattering in metals. The scattering rates are obtained using the Fermi golden rule. We study the phonon thermal transport properties in (i) Conventional semi-conductors such as silicon and germanium, (ii) Semiconductor nanostructures (silicon nano-porous films) (iii) Two-dimensional semiconductor (phosphorene), and (iv) Metals (aluminum and gold). Our predicted values of thermal conductivities show excellent agreement with the experimentally measured values (wherever available) without the use of any fitting parameters.

Miscellaneous Information: 

Conference room is located on the fourth floor. Go to the right after you get off of the elevator. The room will be on your left side.

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