Adsorption and dissociation of PH3 on SiGe(100) (2x1) surface

Date

2008-06-01

Author

Turkmenoglu, Mustafa
Katırcıoğlu, Şenay

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

93
views

0
downloads

The most stable structures for the adsorption and dissociation of phosphine (PH3) on SiGe(100) (2 x 1) surface have been investigated by relative total energy calculations based on density functional theory. According to the optimization calculations, PH3 is adsorbed on the Si (down) and Ge (down) site of the Ge-Si and Ge-Ge dimers on SiGe surface, respectively. The PH2 and H products have been found to be thermodynamically favored in the dissociation path of PH3 on SiGe surface when the system is thermally activated. Although PH3 is adsorbed on the Ge-Ge and Ge-Si dimers directly, it dissociates on the SiGe surface by passing through a transition state. The asymmetric Ge-Si and Ge-Ge dimers on SiGe surface are found to be approximately symmetric after the dissociation of PH3 on the surface. The present work has showed that PH2 prefers to be adsorbed on Ge site of the Ge-Si dimer. Therefore, the adsorption of PH2 on Ge site of the Ge-Si dimer, while PH3 being dissociated on the Si site, has indicated the migration of PH2 on SiGe surface.

Subject Keywords

Materials Chemistry, Surfaces, Coatings and Films, Surfaces and Interfaces, Condensed Matter Physics

URI

https://hdl.handle.net/11511/39642

Journal

SURFACE REVIEW AND LETTERS

DOI

https://doi.org/10.1142/s0218625x08011408

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Dissociation of Ph-3 and AsH3 on Ge(100)(2x1) surface Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2007-06-01) The most stable structures for the dissociation of phosphine and arsine on Ge(100)(2x1) surface have been investigated by relative total energy calculations based on Density Functional Theory. It has been found that the thermodynamically preferred structures in the dissociation path of phosphine and arsine are the same; PH2 and AsH2 products prefer to be on a single Ge dimer bond, but PH and AsH prefer to be between the adjacent Ge dimers. According to the optimization calculations, the dissociation path st...
Electronic and structural properties of armchair SWCNT/TiO2(110)-(1 x 2) system Tayran, C.; ÇAKMAK, MELEK; Elliatioglu, S. (Elsevier BV, 2011-03-01) We have presented structural and electronic properties of single-walled carbon nanotubes (CNTs) with armchair chirality on the reconstructed rutile TiO2(110)-(1 x 2) surface by means of ab initio calculations using density functional theory. For the TiO2 surface reconstruction, we have adopted an added-row model which was experimentally proposed in parallel to STM patterns and theoretically agreed by first principle calculations. In this work, we have studied, as examples, two CNTs with different sizes, (3,...
Thermal lattice scattering mobility and carrier effective mass in intrinsic Tl2InGaTe4 single crystals Qasrawi, A. F.; Hasanlı, Nızamı (IOP Publishing, 2007-04-18) Systematic structural, dark electrical resistivity and Hall coefficient measurements have been carried out on n- type Tl2InGaTe4 single crystals. The data from x- ray powder diffraction allowed determination of the tetragonal unit cell lattice parameters. Analysis of the electrical resistivity and carrier concentration, which was recorded in the temperature range 210 - 350 K, reveals the intrinsic type of conduction with an average energy band gap of 0.85 eV. The temperature- dependent Hall mobility was obs...
Atomic and electronic structure of group-IV adsorbates on the GaAs(001)-(1 x 2) surface Usanmaz, D.; ÇAKMAK, MELEK; Ellialtıoğlu, Süleyman Şinasi (Elsevier BV, 2009-09-01) Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the atomic and electronic structure of the group-IV adsorbates (C, Si, Ge, Sn, and Pb) on the GaAs(001)-(1 x 2) surface considered in two different models: (i) non-segregated Ga-IV-capped structure and (ii) segregated structure in which the group-IV atoms occupying the second layer while the As atom floats to the surface. The non-segregated structure is energetically more favorable than the se...
Atomic and electronic structure of Sr/Si(001)-(2 x 2) Cakmak, M.; Mete, E.; Ellialtıoğlu, Süleyman Şinasi (Elsevier BV, 2006-09-15) The adsorption of Sr on the Si(001) surface with the semiantiphase dimer (2 x 2) reconstruction is studied, based upon the ab initio pseudopotential calculations. It is calculated that the sermantiphase dimer (2 x 2) reconstruction (2 dimers per unit cell) is more favorable than the (2 x 1) phase (I dimer per unit cell) by an energy of about 0.24 eV/dimer. Considering the energetically more stable reconstruction, we have assumed four possible locations for 1/4 monolayer (ML) Sr adsorption on this surface: (...

Citation Formats

M. Turkmenoglu and Ş. Katırcıoğlu, “Adsorption and dissociation of PH3 on SiGe(100) (2x1) surface,” SURFACE REVIEW AND LETTERS, pp. 307–317, 2008, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/39642.