Ab initio study of the adsorption and desorption of Se on the Si(001) surface

Date

2002-06-01

Author

Cakmak, M
Srivastava, GP
Ellialtıoğlu, Süleyman Şinasi
Colakoglu, K

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The adsorption and desorption of Se on the Si(0 0 1) surface are investigated, based upon the ab initio pseudopotential calculations. Following a recent experimental work, three different adsorption models have been studied: 1/2 NIL of Se on the Si-Si dimer with a bridge position within the (1 x 2) surface reconstruction, 1 ML of Se sitting above the topmost Si atoms in bridge absorption site within the (1 x 1) surface reconstruction, and 2 M L of Se half of which is embedded into the Si bulk near the surface within the (1 x 1) surface reconstruct ion. For 1/2 ML, we have found that the vertical displacement between the Se atom and Si-Si dimer is 1.97 Angstrom, close to the experimentally measured value of 2.10 Angstrom. For I ML, the vertical displacement between the Se atom and the Si atoms is 1.41 Angstrom, somewhat smaller than the experimentally measured value of 1.60 Angstrom, For 2 ML, upon relaxation, the embedded Se atoms have diffused upwards. Our results are analysed to provide support to a recent experimental study of desorption of Se from the surface.

Subject Keywords

Density functional calculations, Silicon, Chalcogens, Low index single crystal surfaces

URI

https://hdl.handle.net/11511/57479

Journal

SURFACE SCIENCE

DOI

https://doi.org/10.1016/s0039-6028(02)01170-6

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

M. Cakmak, G. Srivastava, S. Ş. Ellialtıoğlu, and K. Colakoglu, “Ab initio study of the adsorption and desorption of Se on the Si(001) surface,” SURFACE SCIENCE, pp. 29–33, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57479.