Journal Article Nearest-neighbor sp(3)d(5)s* tight-binding parameters based on the hybrid quasi-particle self-consistent GW method verified by modeling of type-II superlattices

Sawamura, Akitaka  ,  Otsuka, Jun  ,  Kato, Takashi  ,  Kotani, Takao  ,  Souma, Satofumi

8 ( 6 )  , pp.1569 - 1584 , 2018-06-01 , Optical Society of America
We report the determination of parameters in the nearest-neighbor sp(3)d(5)s* tight-binding (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. (C) 2018 Optical Society of America under the terms of the OSA Open Access Publishing Agreement

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