Nearest-neighbor sp³d⁵s* tight-binding parameters based on the hybrid quasi-particle self-consistent GW method verified by modeling of type-II superlattices

Abstract

We report the determination of parameters in the nearest-neighbor sp 3 d 5 s * tightbinding (TB) model for nine binary compound semiconductors which consist of Al, Ga, or In and of P, As, or Sb based on the hybrid quasi-particle self-consistent GW (QSGW) calculations. We have used the determination parameters to calculate band structures and related properties of the compounds in the bulk phase relevant to mid-infrared applications and of the type-II (InAs)/(GaSb) superlattices. For the type-II (InAs)/(GaSb) superlattices with various superlattice periods, good agreement with photoluminescence measurements on the band gaps has been confirmed. Furthermore, two aspects of the band gap properties from other calculations have been reproduced: the band gap energies rising up to some superlattice periods and shrinking beyond them asymptotically. In both the bulk phase and the superlattices, erroneous flat valence bands have appeared within the nearest-neighbor sp 3 s * TB model. The present TB model has eliminated these artifacts, which are potential obstacles to design advanced superlattices.

Improved tight-binding parameters of III–V semiconductor alloys and their application to type-II superlattices

“…In the same manner in Ref. 28, we treated the deformation of each layer with classical elasticity and modified the TB parameters using generalized Harrison's d −2 law. 31) Figure 5 shows the calculated band-gap energies against the experimental ones; [19][20][21]32,33) the structures of the (InAs) n (Ga x In 1−x Sb) m T2SLs are listed in Table VI.…”

“…Alloy parameters adjusted commonly or independently intended to be used with our parameters of binary compounds. 27,28) Al x Ga for on-site and spin-orbit terms, and…”

“…We have employed two sets of parameters for binary compounds within a nearest-neighbor sps * model: those from our previous studies 27,28) and Klimeck et al 29) for AlAs, GaP, GaAs, GaSb, InP, InAs, and InSb to calculate properties of the ternary alloys AlGaAs, GaInP, GaInAs, GaInSb, and GaAsSb. Target properties intended to be reproduced by adjusting p i are listed in Table I.…”

Atomistic tight binding study of quantum confined Stark effect in GaBi x As1−x /GaAs quantum wells

“…We note that our sp 3 s * tight-binding parameters reproduce the GaBi band structure very accurately around the Γ point, however the high energy conduction bands do not quantitatively match the published band structure, in particular along the Γ to X direction of the Brillouin zone. This is related to the limitation of the sp 3 s * parametrisation as discussed in the previous studies [27,28]. However, for the GaBiAs material which is a direct band-gap material, the fitted sp 3 s * tight-binding parameters provide a very good description of the band structure properties.…”

Feature issue introduction: mid-infrared optical materials and their device applications

“…This topical category encompasses two theoretical studies on narrow-gap semiconductors: Chen et al investigated the impact of Bi on band gap bowing in InP 1-x Bi x ternary semiconductors using first-principle calculations [43]. Sawamura et al evaluated the nearest-neighbor sp 3 d 5 s* tight-binding model parameters for nine binary compound semiconductors using the hybrid self-consistent GW (QSGW) method, and concluded that the tight-binding model provides a reliable theoretical framework to guide superlattice design [44].…”