Electronic and Thermoelectric Characterization of Materials from Ab Initio Calculations

By Gustavo Javier1, David M Guzman2, Austin Jacob Zadoks, Alejandro Strachan2

1. California State University, Los Angeles, CA 2. Materials Engineering, Purdue University, West Lafayette, IN

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Abstract

We present the Optimized Workflow for Electronic and Thermoelectric Properties (OWETP) python notebook, which uses Density Functional Theory (DFT) as implemented in the Quantum Espresso code for electronic properties of materials. The OWETP python notebook also enables connecting to the Materials Project database, and the nanoHUB tool Landauer Transport Properties (LanTraP) for thermoelectric calculations.

Operating Ab Initio simulation tools can be a convoluted process due to their sometimes complex infrastructure. Furthermore, the output files produced by simulation engines are not always compatible as input files for other simulation engines. In this effort, we present a python notebook that invokes the functionalities of two external tools, the Materials Project database and the nanoHUB Landauer Transport Properties (LanTraP) simulation tool. With the Materials Project database, we can query the structures and other properties of the materials we want to simulate. We perform electronic structure calculations using Quantum Espresso, and we connect to LanTraP to perform thermoelectric calculations. We also implement the ability to check our results against experimental and theoretical values from the Materials Project database. We present two study cases, the structural properties of Transition Metal Dichalcogenides (TMDs) and thermoelectric properties of CuAlO2 to validate the performance of the tool.

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Researchers should cite this work as follows:

  • Gustavo Javier; David M Guzman; Austin Jacob Zadoks; Alejandro Strachan (2017), "Electronic and Thermoelectric Characterization of Materials from Ab Initio Calculations," http://nanohub.org/resources/27064.

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Purdue University, West Lafayette, IN

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Electronic and Thermoelectric Characterization of Materials from Ab Initio Calculations
  • Electronic and Thermoelectric Characterization of Materials from Ab Initio Calculations 1. Electronic and Thermoelectric … 0
    00:00/00:00
  • Objectives 2. Objectives 80.714047380714049
    00:00/00:00
  • Motivation 3. Motivation 107.50750750750751
    00:00/00:00
  • OWET nanoHUB Simulation Tool 4. OWET nanoHUB Simulation Tool 163.22989656322991
    00:00/00:00
  • Connect to the Materials Project Database 5. Connect to the Materials Proje… 244.24424424424424
    00:00/00:00
  • Case Study I: Structural Properties of Transition Metal Di-chalcogenides (TMDs) 6. Case Study I: Structural Prope… 272.20553887220552
    00:00/00:00
  • Case Study I: Structural Properties of Transition Metal Dichalcogenides (TMDs) 7. Case Study I: Structural Prope… 296.73006339673009
    00:00/00:00
  • Thermoelectric Ab Initio Calculations via LanTraP 8. Thermoelectric Ab Initio Calcu… 344.64464464464464
    00:00/00:00
  • Case Study II: Thermoelectric Properties of Silicon 9. Case Study II: Thermoelectric … 398.09809809809809
    00:00/00:00
  • Quantum Espresso Input Files 10. Quantum Espresso Input Files 411.77844511177847
    00:00/00:00
  • Case Study II: Thermoelectric Properties of Silicon 11. Case Study II: Thermoelectric … 431.86519853186519
    00:00/00:00
  • Future Work 12. Future Work 451.38471805138471
    00:00/00:00
  • Conclusion 13. Conclusion 493.05972639305975
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  • Acknowledgements 14. Acknowledgements 524.39105772439109
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