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

Autor(es)

Guilhon, I. ^[1] ; Koda, D. S. ^[1] ; Ferreira, L. G. ^[2] ; Marques, M. ^[1] ; Teles, L. K. ^[1]

Afiliação do(s) autor(es)

^[1] Inst Tecnol Aeronaut, DCTA, Grp Mat Semicond & Nauotecnol, BR-12228900 Sao Jose Dos Campos - Brazil

^[2] Univ Sao Paulo, Inst Fis, CP 66318, BR-05315970 Sao Paulo, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Physical Review B; v. 97, n. 4 JAN 24 2018.
• Citações Web of Science: 4

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 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. (AU)

• Processo FAPESP: 12/50738-3 - Estudo de pontos quânticos através de cálculos de primeiros princípios
• Beneficiário: Ronaldo Rodrigues Pelá
• Linha de fomento: Auxílio à Pesquisa - Regular