Regensburg 2022 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 20: Poster Monday: Solid-Liquid Interfaces
O 20.10: Poster
Montag, 5. September 2022, 18:00–20:00, P4
The optical spectroscopy of InP(100) in contact with hydrochloric acid: A first-priciples study — •Jongmin Kim1,2, Margot Guidat1,2, Mario Löw1, and Matthias M. May1,2 — 1Institute of Physical and Theoretical Chemistry, Universität Tübingen, D-72076 Tübingen, Germany — 2Institute of Theoretical Chemistry, Universität Ulm, Ulm, Germany
The III–V semiconductors, such as indium phosphide (InP), show highest solar energy conversion efficiencies, and are commonly used for a variety of applications, particularly high-performance opto-electronic devices. However, these semiconductors face fundamental challenges since they tend to corrode in aqueous electrolytes [1]. A passivisation layer on their surface is the most efficient way to address this drawback. Studies have demonstrated that a system of the InP(100) in contact with hydrochloric acid exhibits high conversion efficiencies and reasonable stability. In this computational work, we investigate the interaction of InP(100) with hydrochloric acid by means of computational optical spectroscopy. Theoretically derived reflection anisotropy spectroscopy (RAS) is employed for the optical optical spectroscopy. According to our calculations, the RA spectra are significantly changed with probable surface geometries. A comparison of our results with experiment spectra reveals that the fully Cl-covered structure is the most reasonable surface. This verified structure can be used as a starting structure for further investigations of the InP(100)-electrolyte interface.
[1] O. Khaselev and J.A. Turner, Science 280, 425 (1998).