Open AccessStrained epitaxial interfaces of metal (Pd, Pt, Au) overlayers on nonpolar CdS ( 101¯0 ) surfaces from first-principles
Author(s) -
Shuchi Gupta,
Marijn A. van Huis
Publication year - 2019
Publication title -
journal of physics. condensed matter
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 228
eISSN - 1361-648X
pISSN - 0953-8984
DOI - 10.1088/1361-648x/ab3919
Subject(s) - materials science , epitaxy , metal , schottky diode , substrate (aquarium) , schottky barrier , layer (electronics) , crystallography , condensed matter physics , nanotechnology , chemistry , optoelectronics , metallurgy , diode , oceanography , physics , geology
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.