Abstract: The thermal conductivity is a crucial property of materials in many applications such as thermoelectric and heat management. Parameter-free calculations in materials science are becoming increasingly important when searching for new materials with desired functionalities and understanding unusual behaviors of complex materials.

 

In this talk, I will explain how we calculate materials' thermal transport properties by using Boltzmann's transport equation without any adjustable parameters, particularly from our open source ShengBTE software package (http://www.shengbte.org/). I will then illustrate this with specific examples ranging from simple systems such as Si to complex thermoelectric skutterudites, for which the reduction mechanism of thermal conductivity upon filling atoms in the cage-like structure will be elucidated. Application to monolayer MoS2, a promising alternative to Si for next generation electronics, will be also presented. In the last part, I will discuss the existing challenges and strategies for extending the methodology to study systems with increasing complexity. Ab-initio electrical transport might be discussed as well.

 

Biography: Dr. Li is an assistant professor in Institute for Advanced Study, Shenzhen University since 2016. He received his BSc from Zhengzhou University in 2006, and his PhD from Institute of Physics, Chinese Academy of Sciences in 2011. He spent two years in TU Dresden, Germany as a visiting PhD student. He did a two-year postdoc at CEA-Grenoble, France until 2013 and then worked at Scientific Computing & Modelling, Netherlands, as a Marie Curie Fellow until Jan. 2015. After that he moved back to CEA-Grenoble as a Research Engineer.