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Structural Band Gap Engineering

  • Alexander A. Demkov (a1) (a2), Otto F. Sankey (a2) and M. Fuentes (a2) (a3)

Abstract

In this paper we discuss a novel approach to the band gap engineering of semiconductors Si, Ge, GaAs and AIN. We suggest that nanoporous polymorphs of these materials may exist which would offer a significant variation of the electronic band gap. Structurally, nanoporous semiconductors are related to the zeolitic nets, and a systematic procedure of generating these structures from the (4;2) nets is described. We use the ab initio total energy quantum molecular dynamics method Fireball96 to investigate the energetics and the electronic properties of these nanoporous or “expanded” semiconductor phases.

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