Electronic bands and excited states of III-V semiconductor polytypes with screened-exchange density functional calculations

Toru Akiyama, Kohji Nakamura, Tomonori Ito, Arthur J Freeman

Research output: Contribution to journalArticle

2 Citations (Scopus)


The electronic band structures and excited states of III-V semiconductors such as GaP, AlP, AlAs, and AlSb for various polytypes are determined employing the screened-exchange density functional calculations implemented in the full-potential linearized augmented plane-wave methods. We demonstrate that GaP and AlSb in the wurtzite (WZ) structure have direct gap while III-V semiconductors in the zinc blende, 4H, and 6H structures considered in this study exhibit an indirect gap. Furthermore, we find that inclusion of Al atoms less than 17% and 83% in the hexagonal AlxGa1- xP and AlxGa1-xAs alloys, respectively, leads to a direct transition with a gap energy of ∼2.3 eV. The feasibility of III-V semiconductors with a direct gap in WZ structure offers a possible crystal structure engineering to tune the optical properties of semiconductor materials.

Original languageEnglish
Article number132101
JournalApplied Physics Letters
Issue number13
Publication statusPublished - Mar 31 2014


ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this