Speaker
Description
B Phale1, RR Maphanga2, 3 and PS Ntoahae1
1Department of Physics, University of Limpopo, Private bag x 1106, Sovenga, 0727
2Next Generation Enterprises and Institutions, Council for Scientific and Industrial Research, P.O. Box 395, Pretoria, 0001
3National Institute for Theoretical and Computational Sciences, NITheCS, Gauteng, 2000
Abstract
The structural, elastic, electronic and optical properties of triclinic model CsAlS2 are investigated using the plane wave ultrasoft pseudopotentials approximation in the framework of density functional theory as implemented in CASTEP code of Material Studio package. The exchange correlation potential is treated with the generalized gradient approximation within the scheme of Perdew-Burke-Ernzerhof. The ground state properties are determined and the calculated elastic constant show that the CsAlS2 structure obeys the triclinic criterion. The obtained band structure and density of states predict the material to be an insulator with a direct band gap of 3.246 eV at 0 GPa. The optical properties are obtained and discussed, including reflectivity and absorption coefficient, which provide useful information for the future application of CsAlS2 in photovoltaics.
Level for award;(Hons, MSc, PhD, N/A)?
MSc
| Apply to be considered for a student ; award (Yes / No)? | Yes |
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