Speaker
Abdu Barde
(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
Structural, electronic and optical properties of rare-earth copper chalcogenides LaCuX2 (X = S, Se) were investigated with density fuctional theory (DFT). The calculated structural properties agree resonably well with previous results and experimental data. Elastic constants satisfy the stability conditions for monoclinic structures, wich confirms mechanical stability for the compounds. Modified Becker Johnson (MBJ) potential band structure and density of state calculation reveals that LaCuX2 (X = S, Se) are indirect band gap semiconductors with DFT energy gaps between 1.30 to 1.50 eV. The fundemental gaps were determined at G0W0 level of approximation, while optical parameters such as dieclectric functions, refractive indices, energy loss functions and absorption coefficients were examined by solving the Bether Selpater equation. From the results obtained, LaCuX2 are stable compounds and posses energy gaps suitable for photovoltaic applications.
Level for award<br> (Hons, MSc, <br> PhD, N/A)?
PhD
Apply to be<br> considered for a student <br> award (Yes / No)?
yes
Primary author
Abdu Barde
(The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, Johannesburg, Wits 2050, South Africa)
Co-author
Prof.
Daniel P Joubert
(The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, Johannesburg, Wits 2050, South Africa)
