Regensburg 2022 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 7: (Quantum) Transport Properties

HL 7.10: Vortrag

Montag, 5. September 2022, 17:45–18:00, H31

First-principles calculations of temperature-dependent transport in semiconductors — Dan Han, Andreas Held, •Masako Ogura, and Hubert Ebert — Ludwig-Maximilians-University Munich, Munich, Germany

The carrier mobility is one of the central properties of semiconductors. So far, most first-principles calculations of carrier mobilities for bulk semiconductors are based on the Boltzmann transport equation. In this contribution, we present an alternative scheme to evaluate temperature dependent carrier mobilities.

As a starting point, we calculate the electronic structures using the Korringa-Kohn-Rostoker (KKR) Green’s function method in combination with the coherent potential approximation (CPA) alloy theory allowing for chemical as well as temperature induced disorder in the material. Dealing with undoped elemental or compound systems, we account this way for lattice vibrations, i.e. atom displacements depending on temperature, which affect the electronic structure and also cause a finite electric resistivity. The corresponding electric conductivity is calculated by means of the Kubo-Greenwood formula implemented on the basis of the KKR-CPA. The carrier mobility is evaluated from the resulting temperature-dependent conductivity and carrier concentration. Results for the intrinsic transport properties of undoped elemental and compound semiconductors will be presented.