Ab initio calculations of hexagonal MgO monolayer doped with Ni, Cu, Pd, Ag, Pt and Au atoms
Physica B: Condensed Matter, cilt.742, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 742
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.physb.2026.419311
- Dergi Adı: Physica B: Condensed Matter
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Compendex, INSPEC
- Anahtar Kelimeler: DFT, GLLB-SC, GPAW, MgO monolayer, PBE
- Ankara Yıldırım Beyazıt Üniversitesi Adresli: Evet
Özet
The electronic properties of Magnesium oxide (MgO) two-dimensional (2D) monolayer (ML) were investigated via DFT. The electronic band structure and density of states (DOS) were calculated using PBE and GLLB-SC functionals for the pristine structure. The GLLB-SC is predicted the electronic band gap to be 5.187 eV, which is higher than PBE's result of 3.378 eV. For doped MgO monolayer, nickel (Ni), copper (Cu), palladium (Pd), silver (Ag), platinum (Pt), and gold (Au) atoms were used. The deep and shallow energy levels are evident in the electronic structure and some of these energy levels appear as flat bands in the electronic band structure. The energetic stability of doped MgO ML was performed using the formation energy calculations and Ni-doped MgO ML was found to be the most stable configuration among the studied metal atoms. This study may be essential for experimental studies in 2D applications of MgO, such as spintronic and ultraviolet (UV) region.