Effect of hydrogenation on the electronic structure of the P/Si(0 0 1)-(1 × 2) surface |
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Authors: | Z Aydu?an B Alkan M Çakmak |
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Institution: | a Department of Engineering Physics, Faculty of Engineering, Ankara University, Tandogan, 06100 Ankara, Turkey b Department of Physics, Gazi University, 06500 Ankara, Turkey |
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Abstract: | Ab initio calculations, based on pseudopotentials and density functional theory (DFT), have been performed to investigate the effect of hydrogenation on the electronic properties of P/Si(0 0 1)-(1 × 2) surface. In parallel with this, the electronic band structure of the hydrogenated and non-hydrogenated P/Si(0 0 1)-(1 × 2) surface have been calculated for half- and full-monolayer P. For the mixed Si-P dimer structure, we have identified two occupied and one unoccupied surface state, which correspond to 0.5 ML coverage of P. When this surface is terminated with H, we see that two occupied states completely disappeared and that one unoccupied state is shifted towards the conduction band. A similar calculations for the 1 ML coverage of P have been also carried out. It is seen that the unoccupied state C1 appeared in the P/Si(0 0 1)-(1 × 2) surface is passivated when this surface is terminated with the H atoms. To explain the nature of the surface states, we have also plotted the total and partial charge densities at the point of the Surface Brillouin Zone (SBZ). |
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Keywords: | Density functional theory Low index surface Si surface reconstruction P adatom Adsorption Passivation |
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