A comparative DFT study of the electronic properties of two-dimensional Arsenene, Antimonene and Bismuthene monolayers using PBE and GLLB-SC

Kutlu-Narin E., NARİN P., Celik E.

Computational Materials Science, cilt.263, 2026 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 263
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1016/j.commatsci.2025.114457
  • Dergi Adı: Computational Materials Science
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chimica, Compendex, INSPEC
  • Anahtar Kelimeler: Antimonene, Arsenene, Bitmusthene, DFT, GLLB-SC, GPAW
  • Ankara Üniversitesi Adresli: Evet

Özet

In this study, the electronic properties of the two-dimensional (2D) β-phase monolayers of arsenic (As), antimony (Sb), and bismuth (Bi) crystals were investigated using first-principles density functional theory (DFT). The lattice parameters were firstly optimized and then they were employed in the electronic structure calculations. The energy band gaps of the studied monolayers were predicted using both the Gritsenko–van Leeuwen–van Lenthe–Baerends solid-correlation (GLLB-SC) and PBE functionals. The GLLB-SC functional is consistently yields larger band gaps than PBE. Moreover, a comparison with literature values calculated using PBE and the HSE hybrid functional indicates that GLLB-SC provides band gap predictions closer to HSE results than PBE. These findings demonstrate that GLLB-SC is a computationally efficient and reliable alternative for accurately evaluating the electronic structure of 2D materials, offering a viable substitute for hybrid functionals such as HSE.