ab initio Model for Mobility and Seebeck coefficient calculation using Boltzmann Transport equation (aMoBT) is a model that uses the ab initio band structure and explicitly solves BTE to obtain the small perturbation to the electron distribution assuming low-field transport.

Currently ionized impurity scattering as well as charged dislocation, piezoelectric and deformation potential scattering mechanisms are taken into account as elastic scattering mechanisms and polar optical phonon as an inelastic scattering mechanism. You can go through the examples and change parameters to see their effect on transport properties or you can upload your own band structure and output files generated with VASP (Vienna ab initio Simulation Package) for transport calculations. Also, Quantum ESPRESSO (QE) users can use the python code "QE-to-VASP.py" available under Supporting Docs to convert their QE output to aMoBT-compatible EIGENVAL and OUTCAR files. Please refer to the user manual available under Supporting Docs, for more information.

If you want to upload your files for your system, you need to choose the "New" option from the top left drop-down menu in aMoBT and then upload the EIGENVAL file (required) from a non-self consistent calculations in a dense kpoint mesh around your CBM/VBM (for an n-type/p-type semiconductor) as well as PROCAR (optional, generated with LORBIT = 11 flag in the INCAR). You can use the k-point generator code available under the Supporting Docs. Also, you need to upload OUTCAR (required) from the self-consistent calculations. DOSCAR file is optional and preferred to be generated with NEDOS more than 3000 and less than 10,000 (if it is 10000 or more, this number is not readable from DOSCAR). Please note that running the examples does NOT require uploading any files. aMoBT works for both n-type and p-type semiconductors with a single-band or coupled-band BTE formulation. The code will be available open source in python here on Github. If you had any questions, feel free to send an email to alireza@lbl.gov

* If you want to obtain the most recent version of the code and the python version is still not functional, the MATLAB source code can be sent to you though it is not very efficient and user-friendly. Please contact alireza@lbl.gov for more information.

** Please see Supporting Docs tab for more information.

SERIIUS: Solar Energy Research Institute for India and the U.S. 

A. Faghaninia, J. W. Ager, and C. S. Lo, Phys. Rev. B, vol. 91, p. 235123, Jun 2015.

D. L. Rode, Semiconductors and semimetals," (Academic Press, 1975) Chap. 1, Low-Field Electron Transport.

N. Miller, et al., Phys. Rev. B 84, 075315 (2011).

O. V. Emelyanenko, et al., Phys. Status Solidi B 12, K93 (1965).

G. Stillman, C. Wolfe, and J. Dimmock, J. Phys. Chem. Solids 31, 1199 (1970).

A. Faghaninia, J. W. Ager, and C. S. Lo, “Ab initio electronic transport model with explicit solution to the linearized boltzmann transport equation,” Phys. Rev. B, vol. 91, p. 235123, Jun 2015.

Researchers should cite this work as follows:

• A. Faghaninia, J. W. Ager, and C. S. Lo, “Ab initio electronic transport model with explicit solution to the linearized boltzmann transport equation,” Phys. Rev. B, vol. 91, p. 235123, Jun 2015.

  http://link.aps.org/doi/10.1103/PhysRevB.91.235123

   

• Alireza Faghaninia, Joel Ager, Cynthia S Lo (2016), "ab initio Model for Mobility and Seebeck coefficient using Boltzmann Transport (aMoBT) equation," https://nanohub.org/resources/amobt. (DOI: 10.4231/D3HM52M0S).

  BibTex | EndNote

1. ab initio
2. aMoBT
3. Boltzmann Transport Equation (BTE)
4. first principles calculations
5. GaAs
6. InN
7. mobility
8. Seebeck coefficient
9. thermoelectricity/thermoelectrics
10. VASP