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The modeling of finite-extent semiconductor nanostructures that are embeddedin a host material requires the numerical treatment of the boundary in a finitesimulation domain. For the study of a self-assembled InAs dot embedded in GaAs,three kinds of boundary conditions are examined within the empiricaltight-binding model: (i) the periodic boundary condition, (ii) raising theorbital energies of surface atoms, and (iii) raising the energies of danglingbonds at the surface. The periodic boundary condition requires a smoothboundary and consequently a larger GaAs buffer than the two nonperiodicboundary conditions. Between the nonperiodic conditions, the dangling-bondenergy shift is more efficient than the orbital-energy shift, in terms of theelimination of nonphysical surface states in the middle of the gap. Adangling-bond energy shift bigger than 5 eV efficiently eliminates all of themid-gap surface states and leads to interior states that are highly insensitiveto the change of the energy shift.Comment: 20 pages, 9 figure

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