Fig. 1. (Color online) Five steps for correcting the effect of lattice mismatch on valence band offset calculations using core energy levels as a reference.

Fig. 2. (Color online) (a–e) show the five superlattice structures constructed. (a) Equilibrium-unidirectional superlattice of Si. (b) Unidirectional-bidirectional strain superlattice of Si. (c) Bidirectional strain superlattice of Si and InAs. (d) Bidirectional-unidirectional superlattice of InAs. (e) Unidirectional-equilibrium superlattice of InAs.

Fig. 3. (Color online) The abrupt interface, mixed cation interface and mixed anion interface formed by Si and InAs along the [100] direction, and the corresponding potential distribution along the growth orientation of the superlattices.

Fig. 4. (Color online) Band offset diagram of the Si/GaSb, Si/InAs and Si/InSb systems with zinc-blende structure along the [100], [110], and [111] directions. The energy is relative to the vacuum level of Si.

Table 1. Valence band offsets (in eV) of Si/III–V semiconductors with lattice mismatch and heterovalence along the orientation of [100], [110], [111], respectively. The lattice constants (in Å) of III–V semiconductors and mismatches (referred to the lattice constant of Si, e.g. 5.43 Å) are also given. The positive value represents that the position of the valence band of the III–V semiconductor is higher than that of Si.