Abstract
The electronic structures of ${\mathrm{NiSi}}_{2}$/Si(111) A- and B-type interfaces are calculated within the local density approximation (LDA) using large supercells and the LMTO full-potential and ASA methods. The Schottky-barrier heights for the two interfaces differ by 0.14 eV, in agreement with experiment. The difference is caused by a partly filled interface band present in both structures. The LDA barrier heights ${E}_{F}$-${E}_{v}$ are both 0.4 eV too low, and insensitive to interface relaxations and to external potentials. The correct density-functional expression for the barrier height is ${E}_{F}$-${E}_{v}$+\ensuremath{\Delta}${v}_{\mathrm{xc}}$, where \ensuremath{\Delta}${v}_{\mathrm{xc}}$ is a nonlocal correction.
Keywords
Schottky barrierPhysicsElectronic structureCondensed matter physicsMaterials scienceCrystallographyOptoelectronicsChemistry
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Publication Info
- Year
- 1989
- Type
- article
- Volume
- 63
- Issue
- 11
- Pages
- 1168-1171
- Citations
- 137
- Access
- Closed
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Cite This
G. P. Das,
Peter E. Blöchl,
O. K. Andersen
et al.
(1989).
Electronic structure and Schottky-barrier heights of (111)<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">NiSi</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>/Si A- and B-type interfaces.
Physical Review Letters
, 63
(11)
, 1168-1171.
https://doi.org/10.1103/physrevlett.63.1168
Identifiers
- DOI
- 10.1103/physrevlett.63.1168