Density-functional calculation of phonons in adsorbate-covered semiconductor surfaces
| Autor: | C. Eckl, R. Honke, Pasquale Pavone, U. Schröder, J. Fritsch, M. Arnold |
|---|---|
| Rok vydání: | 1999 |
| Předmět: |
Silicon
Chemistry Phonon business.industry chemistry.chemical_element Surfaces and Interfaces Condensed Matter Physics Molecular physics Surfaces Coatings and Films Condensed Matter::Materials Science Adsorption Semiconductor Antimony Chemisorption Computational chemistry Materials Chemistry Density functional theory Physics::Chemical Physics Dispersion (chemistry) business |
| Zdroj: | Surface Science. :58-63 |
| ISSN: | 0039-6028 |
| DOI: | 10.1016/s0039-6028(99)00233-2 |
| Popis: | We present the results from density-functional calculations of the phonon dispersion of adsorbate-covered semiconductor surfaces. The plane-wave method is used together with the slab-supercell description for the surfaces. We focus on vibrational states that characterize the chemisorption site of the adsorbed atoms and phonon modes of the interface. By comparing the vibrational states in the presence of the adsorbates with those of the clean surfaces, adsorption-induced changes of the surface geometry and force constants can be identified. We study the chemisorption of hydrogen, antimony, and group-III elements on the (110) surfaces of III–V compounds, as well as on the (001) and (111) surfaces of silicon. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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