Theoretical Study of Multicrystalline Silicon Solar Cells and Gas Storage Materials based on High Performance Computing
- Theoretical Study of Multicrystalline Silicon Solar Cells and Gas Storage Materials based on High Performance Computing
- 히로시 미즈세키
- gas storage materials; high performance computing
- Issue Date
- The 2nd Working Group Meeting on Computational Design of Materials for Energy Conversation and Storage, ACCMS-WGM
- For wider distribution and easy in usage, energy is required to transport over long distance.
Therefore, various primary and secondary energy sources have been studied intensively in
recent years to realize high efficiency, safe, and inexpensive materials. A theoretical approach
is now crucial, since, even though experimental approaches can inform us about what is
happening in well-known materials, only simulation methods will allow us to predict what can be
achieved with new unknown materials. In this presentation, we will focus on multicrystalline
silicon solar cells and hydrogen storage mateials and discuss insights into materials design.
Multicrystalline Si (mc-Si) is widely used as a photovoltaic cell material because of its low
production cost, even though the power conversion efficiency of mc-Si solar cells is lower than
that of single-crystalline Si photovoltaic cells due to the random orientations of the crystal grains. Optimization of the grain-boundary structures of multicrystalline silicon is a key issue to
achieving high electric power conversion efficiency. In the present study, we applied the
spherical model  to evaluate the ‘grain-boundary-energies’ at the grain boundaries for <110> or <112> oriented mc-Si as a function of the misorientation with respect to the  direction by using a Monte Carlo method based on the Tersoff potential for the silicon system.
The on-board storage of hydrogen in motor-vehicles is one of the most critical issues for the
realization of a “low-carbon” future. Hydrogen can be stored in various materials through
reversible sorption processes or via chemical reactions. There have been numerous
experimental studies on the storage capacity of the surfaces of nanoscale materials for
hydrogen storage. In this presentation we will also present the storage capacities and
adsorption properties of graphene, organic host, BN sheet, carbon materials,
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