Strained epitaxial interfaces of metal (Pd, Pt, Au) overlayers on nonpolar CdS ( 101¯0 ) surfaces from first-principles
| Autor: | Gupta, S. S., Van Huis, M. A., Sub Soft Condensed Matter, Soft Condensed Matter and Biophysics |
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| Přispěvatelé: | Sub Soft Condensed Matter, Soft Condensed Matter and Biophysics |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Schottky barrier 02 engineering and technology Slip (materials science) Epitaxy Elementary charge 01 natural sciences interfaces Metal Materials Science(all) 0103 physical sciences General Materials Science UNCOORDINATION 010306 general physics semiconductor-metal interface Schottky diode 021001 nanoscience & nanotechnology Condensed Matter Physics epitaxial strain Chemical physics visual_art visual_art.visual_art_medium Density functional theory 0210 nano-technology |
| Zdroj: | Journal of Physics: Condensed Matter Journal of Physics Condensed Matter, 31(50). IOP PUBLISHING LTD |
| ISSN: | 1361-648X 0953-8984 0295-5075 |
| Popis: | The depositions of (1 1 1) and (1 0 0) overlayers of Pd, Pt and Au on the CdS (1 0 0) surface are studied within epitaxial mismatches of 6%–7%, using spin-polarized density functional theory. For both compressively strained and tensile-strained interfaces, the (1 0 0) overlayers were found to be thermodynamically more stable owing to better interfacial matching, and higher surface uncoordination resulting in higher reactivity. Pt(1 1 1) exhibits slip dislocations even for five-atomic-layer thick Pt slabs. Along with the leading metal-S interaction, the interfacial charge transfers indicate a weak metal-Cd interaction which decreases in strength in the order Pd > Pt ∼ Au. For the same substrate area, the accumulation of electronic charge for Pt overlayers is ∼1.5–2 times larger than that of Pd and Au. The n-type Schottky barriers of Au overlayers with the minimum mismatch are within 0.1 eV of the predictions of Schottky–Mott rule, indicating a relatively ideal, scantily reactive interface structure. This is in clear contrast to the Pt epitaxial overlayers which deviate by 0.6–0.8 eV. |
| Databáze: | OpenAIRE |
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