Density functional theory with hybrid functionals applied to defects in GaAs surfaces: Effect of doping

• We have analyzed the influence of a Ga vacancy on electronic properties of GaAs(110) by scanning tunneling microscopy (STM), ab initio electronic structure simulations based on density functional theory with Perdew-Becke-Ernzerhof and Heyd-Scuseria-Ernzerhof functionals and STM simulations. We find that the HSE03 functional improves the description of the band gap of the semiconductor surface in line with recent bulk simulations. The inclusion of doping in the crystal significantly affects the position of the band gap in the electronic structure and the signature of the defect. The simulated STM images show good correlation with the main features of the experimental images only for hybrid-functional simulations and only if the effects of doping and band bending are included in the description.

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NATURVETENSKAP  -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)

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