By Prof. Abdelilah Benyoussef,
– Hassan II Academy of Sciences and Techniques, Rabat, Morocco &
– FS, Med V University, Rabat, Morocco &
– Materials and Nanomaterials Center, MAScIR, Rabat, Morocco.
Numerical simulation methods have become essential and unavoidable means for better understanding and designing materials for solar cells at different length and time scales. Density functional theory (DFT) is one of the most effective and widely used simulation methods in the field of materials. It is a quantum mechanical approaches which does not use experimentally derived parameters. The crystal structure of the material is the only input into these DFT calculations, but even this structure can also be calculated by the DFT. In the field of photovoltaic research, the Density functional theory can be used to study the ground state, defects and surfaces of solar cell materials. DFT can also be used as a starting point for calculations of excited states, and in some cases it uses approximations in its calculations. Indeed, Band gap of a semiconductor may be calculated using different approximations; LDA, GGA, mBJ, hybrid exchange–correlation functional. The excited-state methods including the so-called GW method can be used for the calculation of the band structures and band offsets at interfaces in heterostructures. Optical spectra, excitons and excited state dynamics may be calculated by Bethe–Salpeter equation and time-dependent DFT (TDDFT). Semiclassical Boltzmann transport equation and the Kadanoff–Baym equation may be used for the determination of Ultra-fast carrier dynamics, this allows to study the processes that take place on the femto and nano second time scale in solar cells. In this presentations, examples of how physical properties of Materials for solar energy conversion and storage may be obtained using Density functional theory are given. In particular; transparent conducting oxides, Mixed-halide organic–inorganic hybrid perovskites, and hydrogen storage in solids…
Prof. Abdelilah Benyoussef received his “Doctorat d’état” degree from the Paris-Sud University in 1983. He is a permanent member of the Moroccan Hassan II Academy of Science and Technology, since 2006. He is associate professor in the materials and nanomaterials center of the Moroccan Foundation for Advanced Science, Innovation and Research. He is National coordinator of the Competences Pole of Condensed Matter and Systems Modeling. He is also an editor in chief of the Moroccan Journal of Condensed Matter. He is President of the Moroccan Society of Statistical Physics and Condensed Matter. He has been visiting professor in many research centers, laboratories and Universities in Belgium, Canada, Egypt, France, Germany, Japan, Spain, Tunisia, and United states. The main interest topics of Abdelilah Benyoussef are Ab initio calculation and Monte carlo method in modeling and simulation of new materials for renewable energy; Magnetism and phase transition in condensed matter; complex systems and critical self-organization in statistical physics. He is a co-author of more than 400 research publications and book chapters and about 100 conference presentations including numerous invited papers and talks. He has co-chaired or co-organized several international conferences. He holds a number of patents and supervised 40 postgraduate research candidates.