Berlin 2024 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 22: Focus Session: Young Semiconductor Forum

HL 22.10: Poster

Dienstag, 19. März 2024, 11:00–15:30, Poster F

Route toward simulating semiconductor interfaces and surfaces: from crafting an XC potential to applications — •Tomáš Rauch — Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany

Since 2018 I have been part of the project “Developing an e-lab for interfaces on demand – dandelion” funded by the VW Foundation. My work toward describing structural and electronic properties of inhomogeneous systems with ab initio methods consisted of several steps which I will present in my talk. First, having to describe heterostructures with large supercells using DFT, I crafted [1], implemented, and benchmarked [2] a new XC potential suitable for the particular problem. Further, finding the commonly used concept of projected DOS not sufficient for strongly reconstructed interfaces or surfaces, I developed a program to calculate local DOS from the output of the VASP code [3]. Finally, I will present my results for specific cases, including CdTe shells on InSb, thin SrTiO₃ covering Si, and surfaces of CuI [4].

[1] T. Rauch et al., J. Chem. Theory Comput. 16, 2654 (2020).

[2] T. Rauch et al., Phys. Rev. B 101, 245163 (2020); T. Rauch et al., J. Chem. Theory Comput. 17, 4746 (2021); A. Ghosh et al., J. Chem. Phys. 157, 124108 (2022).

[3] L. Lodeiro and T. Rauch, Comp. Phys. Commun. 277, 108384 (2022)

[4] G. Badawy et al., Adv. Sci. 9, 2105722 (2022); T. Rauch et al., Phys. Rev. B 107, 115303 (2023)

Keywords: Heterostructures; Surfaces; Density-functional theory; Local density of states; Electronic structure