AMMCR: Ab initio model for mobility and conductivity calculation by using Rode Algorithms

Abstract

We present a module to calculate the mobility and conductivity of semiconducting materials using Rode's algorithm. This module uses a variety of electronic structure inputs derived from the Density Functional Theory (DFT). We have demonstrated good agreement with experimental results for the case of Cadmium Sulfide (CdS). We also provide a comparison with the widely used method, the socalled relaxation time approximation (RTA) and demonstrated a favorable improvement of the results compared to RTA. The present version of the module is interfaced with the Vienna ab initio simulation package (VASP). Program summary Program title: AMMCR CPC Library link to program files: https://doi.org/10.17632/x4yjz735xz.1 Developer's repository link: https://ikst.res.in/research/download-center Licensing provisions: BSD 3-clause Programming language: C++ Nature of problem: Long-range interactions between electrons and longitudinal optical (LO) phonons are a major challenge in computing transport in polar semiconductors. Due to such LO phonons or generally polar optical phonons (POP), electron phonon scattering requires special attention since they cannot be studied using a simple framework such as relaxation time approximation (RTA). Solution method: We have developed a code that calculates mobility and conductivity by using ab initio inputs with the Rode algorithm, which treats the interaction between the polar optical phonons and electrons in a proper way. (c) 2020 Elsevier B.V. All rights reserved.