BPC2: Graphene-like ternary semi-metal material

Balci E., Akkus U. O., Berber S.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, cilt.107, ss.5-10, 2019 (SCI-Expanded)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 107
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.physe.2018.11.001
  • Dergi Adı: PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED)
  • Sayfa Sayıları: ss.5-10
  • Anahtar Kelimeler: 2D materials, Graphene-like, Dirac semi-metal, Density functional theory, BORON-PHOSPHIDE, ELECTRONIC-STRUCTURE, CVD GROWTH, CARBON, PSEUDOPOTENTIALS, PREDICTION
  • Gazi Üniversitesi Adresli: Evet

Özet

We predict a graphene-like BPC2 monolayer using density functional theory (DFT) calculations. Three types of possible atom arrangements are constructed starting from BP monolayer: types I, II, and III. We find BPC2 type I to be semi-metallic while the other atom arrangements have semiconductor character. According to our calculated phonon spectrum results, BPC2 type I is stable while the others are dynamically not stable. Although all configurations are flat with no buckling, there is a unique stable structure for BPC2 monolayer. We find that this stable BPC2 monolayer is a new graphene-like Dirac semi-metal.