Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session L21: Machine Learning and Computational Modeling for Energy Materials
8:00 AM–11:00 AM,
Wednesday, March 4, 2020
Sponsoring Unit: GERA
Chair: Michelle Johannes, United States Naval Research Laboratory
Abstract: L21.00011 : Electron-phonon scattering effects on the transport properties of ZrS2 from first-principles
Since understanding the inter-valley scattering effect on the transport properties may provide a clue toward designing materials with higher thermoelectric efficiency, in the present study, we perform DFT calculations and calculate the electronic transport properties by considering the electron-phonon scattering effect using the EPW code . As a target material in this study, we consider not TiS2, but instead its analogous compound ZrS2. We will discuss the role of the inter-valley scattering played in the electronic transport properties of ZrS2.
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