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

Published: 16 November 2020| Version 1 | DOI: 10.17632/x4yjz735xz.1
Contributors:
Anup Kumar Mandia,
Bhaskaran Muralidharan,
Jung-Hae Choi,
Seung-Cheol Lee,
Satadeep Bhattacharjee

Description

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 so-called 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).

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Categories

Density Functional Theory, Computational Physics

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