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"Multiscale simulation of thermal transport in semiconductor devices based on atomistic calculations" by Jesús Carreté (Mon, 8 April 2019)

The Seminars and Training Committee kindly invites you to the following ICMAB Periodical Lecture

Multiscale simulation of thermal transport in semiconductor devices based on atomistic calculations

by Jesús CARRETÉ, Technische Universität Wien

Monday, 8 April 2019 @ 12 pm
ICMAB - Sala d'Actes Carles Miravitlles

04 January 2019


Thermal transport properties can determine the suitability of a material for a specific application, and having reliable methods to predict them has the potential to speed up device design. In the last decade, first-principle-based methods have evolved that fulfill this need in the case of bulk single crystals. In this session I will present the results of project ALMA, one of whose goals was to extend this approach beyond the single-crystal regime and into the realm of microscale structures containing defect-laden materials. The main ingredients of the method are a Monte Carlo solver of the Boltzmann transport equation based on deviational particles and Green's-function techniques to deal with crystallographic defects.

I will combine the methodological descriptions with a gallery of examples ranging from toy systems to approximations to devices of industrial interest. Many of the tools created by the ALMA project have been compiled in the open-source almaBTE software package and can be freely downloaded from , enabling users to experiment with the kind of multi-scale calculations presented in this talk.

Hosted by Riccardo Rurali, Theory and Simulation Group
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