Thermal transport properties of crystalline silicon predicted using different classical potential
Project Description

Silicon is ubiquitous and critical for modern and emerging semiconductor devices, such as thermoelectric (TE) devices, solar cells, solid-state non-volatile phase-change memory (PCM), gate dielectrics, displays, and memristors. The operating temperature determines the performance, reliability and functionality of these devices, which is closely related to the thermal properties of the corresponding components including silicon. As a result, an in-depth understanding of heat transport in silicon is essential for optimizing and designing the thermal management of these devices. Classical potential molecular dynamics simulation is one of the most popular methods to calculate the thermal properties of the lattice vibrations, while the accuracy of the predictions strongly depends on the choice of the potential. In this project, we will systematically investigate the effect of the choice of the potential on the thermal transport properties of silicon using the Boltzmann transport equation (BTE), and suggest the possible way to optimize the classical potential for silicon.

ZHOU Yanguang
Course type
Applicant's Roles

The UG student will apply the in-house code written by the PI to calculate the modal information of the lattice vibrations, as well as the temperature-dependent thermal conductivity from both numerical and simulation aspects.

Applicant's Learning Objectives

Understanding the underlying mechanisms behind the thermal transport properties of Si.
Learning the coding skill to deal with the data.
Learning the skills on how to analyze scientific problems.

Complexity of the project