Simeon Akindele Abolade
Current PhD Student
Photovoltaic and Photocatalytic performance study on Bismuth-chalcogenides using first-principles
Strategic Research Centre (SRC)
Centre for Mathematical Modelling and Intelligent Systems for Health and Environment (MISHE)
Research Project Summary: In this project, a detailed first principles (ab-initio) study of a class of materials, known as alkali-metal based bismuth ternary chalcogenides. These materials have been known to be viable alternatives for photovoltaic and photocatalytic applications. The aim is to gain insights into the effects of defects in these materials so as to study the ability to aid photocatalytic reactions and also investigate their properties for industrial and commercial applications.
Objectives: The project will adopt advanced atomistic computer simulations, particularly those rooted in Density Functional Theory (DFT). The calculations for this project would be carried out using two well-tested and computationally efficient packages: FHI-AIMS and Vienna Ab initio Simulation Package (VASP). Both these packages would be used to calculate particular properties of the compounds under investigation. For instance, FHI-AIMS would be used for structural optimization and VASP would be used to calculate advanced electronic properties of materials.
T.O. Roy-Layinde, U.E. Vincent, S.A. Abolade, O.O. Popoola, J.A. Laoye and P.V.E. McClintock (2020). Vibrational resonances in driven oscillators with position-dependent mass. Phil. Trans.R.Soc.A379:20200227. http://dxdoi.org/10.1098/rsta.2020.0227
Prof. Stefano Sanvito
School of Physics and CRANN, Trinity College Dublin (TCD), Ireland
Dr. Fadwa El-Mellouhi
Qatar Environment & Energy Research Institute, Hamad Bin Khalifa University Qatar