Effect of hydrogenation on B/Si(001)-(1 x 2)

2007-09-15
Cakmak, M.
Mete, E.
Ellialtıoğlu, Süleyman Şinasi
Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the effect of hydrogenation on the atomic geometries and the energetics of substitutional boron on the generic Si(001)-(1 x 2) surface. For a single B atom substitution corresponding to 0.5 ML coverage, we have considered two different sites: (i) the mixed Si-B dimer structure and (ii) boron substituting for the second-layer Si to form Si-B back-bond structure, which is energetically more favorable than the mixed Si-B dimer by 0.1 eV/dimer. However, when both of these cases are passivated by hydrogen atoms, the situation is reversed and the Si-B backbond case becomes 0.1 eV/dimer higher in energy than the mixed Si-B dimer case. For the B incorporation corresponding to 1ML coverage, among the substitutional cases, 100% interdiffusion into the third layer of Si and 50% interdiffusion into the second layer of Si are energetically similar and more favorable than the other cases that are considered. However, when the surface is passivated with hydrogen, the B atoms energetically prefer to stay at the third layer of the Si substrate. (c) 2007 Elsevier B.V.. All rights reserved.
SURFACE SCIENCE

Suggestions

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...
Effect of low-energy electron irradiation on (Bi, Pb)-2212 superconductors
Ogun, SE; Goktas, H; Ozkan, H; Hasanlı, Nızamı (Elsevier BV, 2005-06-22)
The effect of low-energy electron irradiation on the properties of the Bi-based superconductors is studied. Two sets of polycrystalline (Bi, Pb)-2212 samples were synthesized by heating the appropriate mixtures of powders at 840 degrees C for 100 h, then quenched or furnace cooled to room temperature. The samples were irradiated by low-energy (1-10 keV), pulsed (20 ns) electron beam up to a dose of 6.2 x 10(15) cm(-2). X- ray diffraction patterns, resistance-temperature behaviours, critical currents, and mi...
Effect of heat treatment on the stress and structure evolution of plasma deposited boron nitride thin films
Anutgan, T. Aliyeva; Anutgan, M.; Wdemir, O.; Atilgan, I.; Katircioglu, B. (Elsevier BV, 2008-03-25)
Boron nitride (BN) thin films are deposited at 573 K by plasma enhanced chemical vapor deposition (PECVD) with ammonia (NH3) and hydrogen diluted diborane (15% B2H6 in H-2) source gases. UV-visible and Fourier transform infrared (FTIR) spectroscopies together with surface profilometry are used for the film characterization. These films are hydrogenated (BN:H) whose hydrogen content is pursued following the 1.5 h annealing process at 748 K, 923 K and 1073 K under nitrogen atmosphere. Hydrogen escape with the...
An ab initio study of 3-aminopropyltrimethoxysilane molecule on Si(111)-(root 3 x root 3) surface
Demirel, G.; Birlik, G.; Cakmak, M.; Caykara, T.; Ellialtıoğlu, Süleyman Şinasi (Elsevier BV, 2007-09-15)
The chemisorption and reaction of 3-aminopropyltrimethoxysilane (APTS) molecule on the Si(111)-(root 3 x root 3) surface are investigated by first principles density-functional calculations within the generalized gradient approximation. Before studying the chemisorption of APTS molecule on the surface, we have firstly put three-OH groups on the silicon surface, but considering six different locations for H and O atoms. Upon their relaxations, model 11, which is assumed to be crosswise for initial orientatio...
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...
Citation Formats
M. Cakmak, E. Mete, and S. Ş. Ellialtıoğlu, “Effect of hydrogenation on B/Si(001)-(1 x 2),” SURFACE SCIENCE, pp. 3711–3716, 2007, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/58013.