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

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.


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In this work, a number of state density calculations are carried out to understand the binding states of adsorbed H2O on Si(111) and Si(100) surfaces and the spectra resulting therefrom. It is found that the angle between the molecular plane and the surface normal has a drastic effect on the adsorbate states. In the light of the IR, EELS and UPS experimental results, the LDOS calculations lead to the dissociative type adsorption of H2O on Si(111) and Si(100) surfaces excluding the molecular type.
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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...
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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...
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Gold-induced (Au-) crystallization of amorphous germanium (-Ge) thin films was investigated by depositing Ge on aluminum-doped zinc oxide and glass substrates through electron beam evaporation at room temperature. The influence of the postannealing temperatures on the structural properties of the Ge thin films was investigated by employing Raman spectra, X-ray diffraction, and scanning electron microscopy. The Raman and X-ray diffraction results indicated that the Au-induced crystallization of the Ge films ...
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.