Comprehensive study on band-gap variations in $s{p}^3$-bonded semiconductors: roles of electronic states floating in internal space

Abstract

We have performed electronic structure calculations to explore the band-gap dependence on polytypes for $s{p}^3$-bonded semiconducting materials, i.e., SiC, AlN, BN, GaN, Si, and diamond. In this comprehensive study, we have found that band-gap variation depending on polytypes is common in $s{p}^3$-bonded semiconductors; SiC, AlN, and BN exhibit smallest band gaps in $3C$ structure, whereas diamond does in $2H$ structure. We have also clarified that the microscopic mechanism of the band-gap variations is attributed to peculiar electron states $floating$ in internal channel space at the conduction-band minimum (CBM), and that internal channel length and the electro-static potential in channel affect the energy level of CBM.

arXiv comment8 pages, 8 figures

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• The GW method
• Adequacy of Approximations in GW Theory
• Effect of Semicore Orbitals on the Electronic Band Gaps of Si, Ge, and GaAs within the GW Approximation
• Comparative study of hybrid functionals applied to structural and electronic properties of semiconductors and insulators
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Cited by in corpus (1)

• A novel intrinsic interface state controlled by atomic stacking sequence at interfaces of SiC/SiO${}_2$