Dresden 2020 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 91: Poster Session - Semiconductor Substrates: Structure, Epitaxy and Growth

O 91.1: Poster

Mittwoch, 18. März 2020, 18:15–20:00, P2/1OG

A First-Principles Study of the Structure and Stability of Oxygen-Terminated Diamond(110) Surfaces — •Shayantan Chaudhuri1,2 and Reinhard J. Maurer21EPSRC Centre for Doctoral Training in Diamond Science and Technology, University of Warwick, Coventry, CV4 7AL, United Kingdom — 2Department of Chemistry, University of Warwick, Coventry, CV4 7AL, United Kingdom

Diamond is a material that possesses numerous properties and applications in a variety of fields, such as photonics and electrochemistry. Boron-doped diamond (BDD) is electrically-conducting and can be used as a working electrode for electrodeposition and electrochemical sensor applications. BDD crystals can be grown by chemical vapour deposition (CVD), which appears to favour the growth of the (110) facet amongst others. Under such reaction conditions, diamond surfaces will be partially oxidised and oxygen-terminated. Infrared (IR) and X-ray photoelectron spectroscopy (XPS) measurements in literature provide indications of the co-existence of different oxygen species. We have conducted density functional theory (DFT) calculations to understand the surface structure and chemical composition of the oxidised diamond(110) surface. By constructing a large set of possible terminations and coverages, we construct a phase diagram of surface terminations, which is dominated by an unexpectedly stable co-existence phase of keto and ether groups. By explicit simulation of IR and XPS signals, we establish the most likely dominant oxygenation state of the surface.

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