The workshop aims to serve as a forum to highlight the latest trends and future developments in materials modeling. Since the discovery of 2-dimensional material graphene, there have been concerted efforts towards materials design founding on the first principles. The proposed workshop shall provide the opportunity for researchers and postgraduate students to explore materials design from the mathematical modeling via introductory approach.
Topics
Four topics shall be covered during the 2-day workshop i.e.
- Mathematical Modeling – An Overview.
Professor Shavkat Alimov, Chief Scientist, MIMOS Bhd.
Dr. M. Lukman Inche Ibrahim, Department of Science in Engineering, Kulliyyah of Engineering.
Introduction and basic semiconductor properties
- Advantages of organic electronic devices
- Band gap (direct and indirectband gaps, band gaps ofinorganic and organic semiconductors)
- Movements of charge carriers - drift, diffusion and carrier mobility
- Intrinsic and doped charge carrier concentrations
- p-n junction
Charge carrier generation in organic photovoltaic cells
- in planar heterojunction architecture
- in bulk heterojunction architecture
Charge transport in organic bulk heterojunction photovoltaic cells
- Metal-insulator-metal model
- Poisson equation, drift-diffusion equation, continuity equation
Recombination in organic bulk heterojunction photovoltaic cells
Current-voltage characteristics of organicbulk heterojunction photovoltaic cells
- Solution to the governing equations (numerical and analytical solutions)
- Fill factor, internal quantum efficiency, external quantum efficiency
Conclusion
- Strategies on improving the performance of organic bulk heterojunction photovoltaic cells
Dr. Ahmad Azmin Mohamad
Introduction to first-principles calculation
- “First-principle” or “ab-initio” – a theoretical approach to calculate and simulate properties of materials without the need of empirical data
- Formulation based on Schrodinger equation
- Simple, less time consuming, reduce trial error, able to calculate ground state properties with predictive accuracy.
- Commonly used software/computer program = Material Studio CASTEP, VASP, Wein2k etc.
Consideration made in calculation
- DFT used approximation known as ‘exchange-correlation’ term to describe the behaviour of electron. Eg: LDA, GGA-PBE, GGA-PBESol
- Advanced formulation such as Hubbard-U approach able to overcome certain underestimation made in LDA,GGA etc.
Practical use of first-principle for ZnO system
- Basic requirement before calculation – ZnO unit cell modelling (basic input are lattice parameter, atomic coordination of Zn and O)
- Calculated properties – energy band gap, density of state, optical properties such as absorption, dielectric function, reflectivity, refractive index and energy loss function.
- The calculated properties could be used to validate and verify the same properties obtained from experimental work.
Dr. Md. Mahmudur Rahman
Quantum Mechanical Simulation Based on Density Functional Theory (First Principles / ab initio study)
- Computational Techniques in Science Applications
- Why Computational Techniques?
- First Principles Methods to Material Science
- Density Functional Theory
- Material Properties in DFT Calculations
- Limitations of DFT
- Challenges of DFT
- Conclusion
Geometric Stabilities, Electronic and Magnetic Properties of Stable Palladium Adsorption on Graphene: A First Principle Study
- Graphene sheet
- Graphene as a support material
- Research goal
- Computational details
- Computational model
- Single palladium adsorbed graphene
- Palladium dimer adsorbed graphene
- Conclusion
On top of that, interested participants are also welcomed to present their work on materials modeling. Kindly send your full length article to raihan@iium.edu.my no latter than September 9, 2016. Should your article is accepted:
- Your participation fee to the workshop is waived
- Your article will be published in the IIUM Engineering Journal
