Fermi level influence on the adsorption at semiconductor surfaces - Ab initio simulations

Stanisław Krukowski, Paweł Kempisty, Paweł Stra̧k

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Abstract

Chemical adsorption of the species at semiconductor surfaces is analyzed showing the existence of the two contributions to adsorption energy: bond creation and charge transfer. It is shown that the energy of quantum surface states is affected by the electric field at the surface, nevertheless, the potential contribution of electron and nuclei cancels out. The charge transfer contribution is Fermi level independent for pinned surfaces. Thus for Fermi level pinned at the surface, the adsorption energy is independent on the Fermi energy, i.e., the doping in the bulk. The DFT simulations of adsorption of hydrogen at clean GaN(0001) and silicon at SiC(0001) surfaces confirmed independence of adsorption energy on the doping in the bulk. For the Fermi level nonpinned surfaces, the charge contribution depends on the position of Fermi level in the bulk. Thus adsorption energy is sensitive to change of the Fermi energy in the bulk, i.e., the doping. The DFT simulations of adsorption of atomic hydrogen at 0.75 ML hydrogen covered GaN(0001) surface confirmed that the adsorption energy may be changed by about 2 eV by the doping change from n- to p-type.

Original languageEnglish
Article number063507
JournalJournal of Applied Physics
Volume114
Issue number6
DOIs
Publication statusPublished - Aug 14 2013
Externally publishedYes

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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