Density functional approach to the band gaps of finite and periodic two-dimensional systems

Alberto Guandalini, Alice Ruini, Esa Räsänen, Carlo A. Rozzi, Stefano Pittalis

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Abstract

We present an approach based on density functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total energy calculations performed via standard semilocal forms. We achieve this by replacing the 2D local density approximation with a more sophisticated - yet computationally simple - orbital-dependent modeling of the exchange potential within the procedure by Guandalini et al. [Phys. Rev. B 99, 125140 (2019)2469-995010.1103/PhysRevB.99.125140]. We showcase promising results for semiconductor 2D quantum dots and artificial graphene systems, where the band structure can be tuned through, e.g., Kekulé distortion.

Original languageEnglish
Article number085110
Number of pages8
JournalPhysical Review B
Volume104
Issue number8
DOIs
Publication statusPublished - 2021
Publication typeA1 Journal article-refereed

Publication forum classification

  • Publication forum level 2

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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