Regensburg 2019 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 12: HL Poster I

HL 12.52: Poster

Montag, 1. April 2019, 17:30–20:00, Poster E

Phonon-mediated optical absorption of BAs using first principles simulation methods — •Ivona Bravić and Bartomeu Monserrat — TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom

Recently the semiconductor boron arsenide (BAs) was experimentally found to exhibit ultrahigh lattice thermal conductivity at room temperature. Its capability to dissipate heat has emerged much interest in the optoelectronics community, since the discovery of highly thermal conductive semiconductors is imperative to facilitate the performance of optoelectronic devices. Considering the design of materials for that application field, not only the thermal conductivity but also the interplay between optical properties and temperature needs to be studied rigorously.
Hence, we report a detailed first principles analysis of the phonon-assisted optical properties of BAs using semilocal and hybrid DFT methods. We combine the electronic structure simulation with phonon-calculations using finite differences and thermal lines for the study of temperature effects on the electronic bandstructure and optical absorption. We will present the underlying computational techniques and we will demonstrate how the electron-phonon interaction influences indirect absorption in BAs, and inherently defines the temperature dependence of the absorption spectrum. This case study will also serve as an example of how considering phonons proves invaluable to the design of novel conductor materials operating under realistic conditions.