Boundary conditions for the electronic structure of finite-extent embedded semiconductor nanostructures

By Seungwon Lee, F. Oyafuso, Paul von Allmen, Gerhard Klimeck. 2003

219 citations recorded by the source corpus.

The modeling of finite-extent semiconductor nanostructures that are embedded in a host material requires a proper boundary treatment for a finite simulation domain. For the study of a self-assembled InAs dot embedded in GaAs, three kinds of boundary conditions are examined within the empirical tight-binding model: (i) the periodic boundary condition, (ii) raising the orbital energies of surface atoms, and (iii) raising the energies of dangling bonds at the surface. The periodic boundary condition requires a smooth boundary and consequently a larger GaAs buffer than the two nonperiodic boundary conditions. Between the nonperiodic conditions, the dangling-bond energy shift is more numerically efficient than the orbital-energy shift, in terms of the elimination of nonphysical surface states in the energy region of interest for interior states. A dangling-bond energy shift larger than 5 eV efficiently eliminates all of the surface states and leads to interior states that are highly insensitive to the choice of the energy shift.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics

View Paper: https://www.semanticscholar.org/paper/d74e5d8013e21e7da33a1378b30e31a1a7ec57ee

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In Atomic and Molecular Physics, and Optics

In Condensed Matter Physics

Citations in the corpus

Electronic properties of silicon nanowires (2005, background): “[38] in which they state that, “The proper BC for a reduced buffer should efficiently eliminate all nonphysical surface states and at the same time should mini-”
Bandstructure Effects in Silicon Nanowire Electron Transport (2007, background): “The atoms that reside on the surface of the nanowire are passivated in the sp(3) hybridization scheme [31].”
On the validity of the parabolic effective-mass approximation for the I-V calculation of silicon nanowire transistors (2004, methodology): “As demonstrated in [17], this technique successfully removes all the surface states from the semiconductor band gap.”