Over the years, first principles calculations have become a complementary tool for the experimental research aiming to discover high-performance thermoelectrics. This has greatly improved the understanding of the transport properties and has advanced optimization strategies based on “band engineering” [1,2]. In most cases, the constant relaxation time approximation has been used without much analysis. We investigated the limits of the approximations for the relaxation time in the electronic transport coefficients properties of well know TE materials by considering different models that include energy and temperature dependence. Transport coefficients have been computed using the recently developed PAOFLOW package (http://aflowlib.org/src/paoflow/).
*We acknowledge collaboration within the AFLOW Consortium (www.aflow.org) under the sponsorship of DOD-ONR (Grants N000141310635 and N000141512266).
–
Presenters
Ilaria Siloi
Physics, University of North Texas, Denton, TX, USA
Authors
Ilaria Siloi
Physics, University of North Texas, Denton, TX, USA
Anooja Jayaraj
Physics, University of North Texas, Denton, TX, USA
Andrew R Supka
Department of Physics and Science of Advanced Materials Program, Central Michigan University
Dept. of Physics and Science of Advanced Materials Program, Central Michigan University
Department Physics and Science of Advanced Materials Program, Central Michigan University
Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI, USA
Stefano Curtarolo
Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
Mechanical Engineering and Materials Science, Duke University
Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC
Center for Materials Genomics, Duke University
Duke University
Department of Mechanical Engineering and Materials Science, Duke University
Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA
Marco Buongiorno Nardelli
Department of Physics and Department of Chemistry, University of North Texas
Department of Physics, University of North Texas, Denton, TX
Department of Physics, University of North Texas
Physics, University of North Texas, Denton, TX, USA
University of North Texas
Univ. North Texas
Marco Fornari
Department of Physics and Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI
Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI, USA
Department of Physics and Science of Advanced Materials Program, Central Michigan University
