LOCAL DIPOLE FIELD CONTRIBUTIONS TO BOND-STRETCHING SILICON–HYDROGEN VIBRATIONAL MODES ON FLAT AND VICINALSi(111)SURFACES

H.-Y. Yang and G. Lucovsky ()
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H.-Y. Yang: Departments of Physics, Materials Science and Engineering, and Electrical and Computer Engineering, North Carolina State University, Raleigh, NC 27695-8202, USA
G. Lucovsky: Departments of Physics, Materials Science and Engineering, and Electrical and Computer Engineering, North Carolina State University, Raleigh, NC 27695-8202, USA

Surface Review and Letters (SRL), 1997, vol. 04, issue 05, 891-896

Abstract: Bond-stretching frequencies for bonded-H (and D) on flat and vicinal Si(111) surfaces have been calculated using a model that includes (i) short range valence forces and (ii) dynamic effects due to dipole–dipole interactions. Dipole–dipole interactions have been calculated exactly for flat surfaces, and for vicinal surfaces off-cut in the$11\overline{2}$and$\overline{11}2$directions terminated respectively by monohydride, Si–H, and dihydride,Si–H2, bonding at the step edges. Using short range force constants and effective charges obtained from isolated Si–H andSi–H2stretching modes in hydrogenated amorphous Si, a-Si:H, as input parameters, the calculated coupled mode frequencies are in excellent agreement with experiment, i.e. using 5 empirical parameters, 16 frequencies in the range of 1500–2150 cm-1are fit to better than 0.14%, or ±2–3 cm-1.

Date: 1997
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DOI: 10.1142/S0218625X97000985

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