Artigo Produção Nacional Revisado por pares

Approximate quasiparticle correction for calculations of the energy gap in two-dimensional materials

2018; American Physical Society; Volume: 97; Issue: 4 Linguagem: Inglês

10.1103/physrevb.97.045426

ISSN

2469-9977

Autores

Ivan Guilhon, Daniel Schwalbe‐Koda, Leonardo L. G. Ferreira, Miguel A. L. Marques, L. K. Teles,

Tópico(s)

Ga2O3 and related materials

Resumo

At the same time that two-dimensional (2D) systems open possibilities for new physics and applications, they present a higher challenge for electronic structure calculations, especially concerning excitations. The achievement of a fast and accurate practical model that incorporates approximate quasiparticle corrections can further open an avenue for more reliable band structure calculations of complex systems such as interactions of 2D materials with substrates or molecules, as well as the formation of van der Waals heterostructures. In this work, we demonstrate that the performance of the fast and parameter-free DFT-1/2 method is comparable with state-of-the-art $\mathit{GW}$ and superior to the HSE06 hybrid functional in the majority set of the 34 different 2D materials studied. Moreover, based on the knowledge of the method and chemical information of the material, we can predict the small number of cases in which the method is not so effective and also provide the best recipe for an optimized DFT-1/2 method based on the electronegativity difference of the bonding atoms.

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