AICON2: A program for calculating transport properties quickly and accurately

Published: 4 June 2021| Version 2 | DOI: 10.17632/s9b8y8t92c.2


Calculating the transport properties, such as electrical conductivity, has been a great challenge in materials modeling fields because of its complexity. We have implemented an algorithm to calculate the electronic transport properties using the generalized Kane band model and perturbation theory in the framework of the relaxation time approximation. Three scattering mechanisms affect the total relaxation time: acoustic phonon scattering, polar optical phonon scattering, and ionized impurity scattering. All the necessary parameters can be calculated from first principles. The capability of the program was tested on a group of semiconductors, and the obtained results show reasonable agreement with experiment. The program works fast, and is robust and especially appropriate for high-throughput screening of thermoelectric materials.



Electrical Conductivity, Perturbation Theory, Computational Physics, Thermal Conductivity