Regensburg 2019 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 65: Poster Wednesday: Surface Structure, Epitaxy and Growth
O 65.3: Poster
Mittwoch, 3. April 2019, 17:45–20:00, Poster B1
Two-dimensional CuI on Cu(111): A first-principles investigation — •Giyeok Lee1, Taehun Lee1, Jinho Lee1, Krisztián Palotás2, and Aloysius Soon1 — 1Department of Materials Science & Engineering, Yonsei University, Seoul 03722, Korea — 2Wigner Research Center for Physics, Hungarian Academy of Sciences, Budapest, Hungary
Of late, copper iodide (CuI), a p-type transparent semiconductor at room temperature, has been proposed as a choice material for various potential applications – from a hole conductor to a bipolar diode, forming a two-dimensional heterojunction with various n-type materials. However, the controlling the atomic structure of ultrathin (or interfacial) CuI layers for these targeted applications is challenging due to the existence of various polymorphic expressions (γ – zincblende structure as thermodynamic product, β – hexagonal phase, and α – rocksalt structure). The structures of ultrathin layers are determined by the orientation of metal substrates (e.g. Cu(100) and Cu(111)) and the surface coverage of precursors (e.g. I 2 (g) or KI (aq)) used. In this work, we have performed van der Waals-corrected density-functional theory calculations to examine the initial/early stages of CuI ultrathin film formation on Cu(111) within the framework of ab initio atomistic thermodynamics, and report detailed surface atomic structures with their associated surface thermodynamics and electronic structure properties.