Strained epitaxial interfaces of metal (Pd, Pt, Au) overlayers on nonpolar CdS (101̄0) surfaces from first-principles. (30th September 2019)

• Record Type: Journal Article
• Authors: Gupta, S. S.; van Huis, M. A.
• Is Part Of: Journal of physics. Volume 31:Number 50(2019)
• Publication Date: 2019-09-30
• Subjects: semiconductor-metal interface -- interfaces -- Schottky barrier -- epitaxial strain; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ab3919
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: 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.