SAIP2019

Structural stability and electronic properties of bulk, monolayer and bilayer PtX ₂ (X = Se and Te)

11 Jul 2019, 15:00

2h

Protea The Ranch Hotel (Polokwane)

Poster Presentation Track A - Physics of Condensed Matter and Materials Poster Session 2

Speaker

Mr Hamza Mohammed (The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, Johannesburg, Wits 2050, South Africa)

Description

Platinum dichalcogenides PtSe₂ and PtTe₂ crystallise in layered structures. We present density functional theory calculations of the structural, stability and electronic properties of the layered bulk, monolayer and bilayer platinum dichalcogenides PtSe₂ and PtTe₂ compounds in the CdI₂ structure, space group $P\bar{3}m1$. Our calculations revealed that these compounds are mechanically and dynamically stable. The investigation of electronic properties shows that monolayer and bilayer PtSe₂ and PtTe₂ are indirect band gap semiconductors while the bulk structures are a semi-metals. The calculated band structure shows that the band gaps decrease when the number of layers increase, which allows band gap engineering for optimal photovoltaic applications.

Apply to be<br> considered for a student <br> &nbsp; award (Yes / No)?

Yes

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD, N/A)?

PhD

Peer reviewing

Paper

Accepted on 10 Mar 2020 by Aletta Prinsloo

Paper files:

• Response_to_Reviewers.pdf
• Revised_SAIP_2019.pdf