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 [1] to evaluate the ‘grain-boundary-energies’ at the grain boundaries for <110> or <112> oriented mc-Si[2] as a function of the misorientation with respect to the [111] 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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