ADSORPTION AND DISSOCIATION OFPH3ONSiGe(100)(2 × 1) SURFACE

Mustafa Türkmenoğlu and Şenay Katircioğlu ()
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Mustafa Türkmenoğlu: Physics Department, Middle East Technical University, Ankara 06531, Turkey
Şenay Katircioğlu: Physics Department, Middle East Technical University, Ankara 06531, Turkey

Surface Review and Letters (SRL), 2008, vol. 15, issue 03, 307-317

Abstract: The most stable structures for the adsorption and dissociation of phosphine (PH3) onSiGe(100)(2 × 1) surface have been investigated by relative total energy calculations based on density functional theory. According to the optimization calculations,PH3is adsorbed on theSi(down) andGe(down) site of theGe–SiandGe–Gedimers onSiGesurface, respectively. ThePH2andHproducts have been found to be thermodynamically favored in the dissociation path ofPH3onSiGesurface when the system is thermally activated. AlthoughPH3is adsorbed on theGe–GeandGe–Sidimers directly, it dissociates on theSiGesurface by passing through a transition state. The asymmetricGe–SiandGe–Gedimers onSiGesurface are found to be approximately symmetric after the dissociation ofPH3on the surface. The present work has showed thatPH2prefers to be adsorbed onGesite of theGe–Sidimer. Therefore, the adsorption ofPH2onGesite of theGe–Sidimer, whilePH3being dissociated on theSisite, has indicated the migration ofPH2onSiGesurface.

Keywords: Adsorption and dissociation; PH3; SiGe(100)(2 × 1) surface; models and computational method (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1142/S0218625X08011408

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