Research Projects


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.


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