Structural, electronic and phononic properties of PtSe2: From monolayer to bulk

Creative Commons License

Kandemir A., Akbali B., Kahraman Z., Badalov S., Ozcan M., Iyikanat F., ...More

Semiconductor Science and Technology, vol.33, no.8, 2018 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 33 Issue: 8
  • Publication Date: 2018
  • Doi Number: 10.1088/1361-6641/aacba2
  • Journal Name: Semiconductor Science and Technology
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Keywords: 2D materials, monolayer PtSe2, monolayer-to-bulk properties, Raman, semiconductor-metal transition
  • Dokuz Eylül University Affiliated: No

Abstract

The layer dependent structural, electronic and vibrational properties of the 1T phase of two dimensional (2D) platinum diselenide are investigated by means of state-of-the-art first-principles calculations. The main findings of the study are: (i) monolayer platinum diselenide has a dynamically stable 2D octahedral structure with 1.66 eV indirect band gap, (ii) the semiconducting nature of 1T-PtSe2 monolayers remains unaffected even at high biaxial strains, (iii) top-to-top (AA) arrangement is found to be energetically the most favorable stacking of 1T-PtSe2 layers, (iv) the lattice constant (layer-layer distance) increases (decreases) with increasing number of layers, (v) while monolayer and bilayer 1T-PtSe2 are indirect semiconductors, bulk and few-layered 1T-PtSe2 are metals, (vi) Raman intensity and peak positions of the A1g and Eg modes are found to be highly dependent on the layer thickness of the material, hence; the number of layers of the material can be determined via Raman measurements.