Prediction of new structures of TiO۲ for use in enegry applications
محل انتشار: ششمین کنفرانس بین المللی فناوری و مدیریت انرژی
سال انتشار: 1398
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 244
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شناسه ملی سند علمی:
IEAC06_002
تاریخ نمایه سازی: 21 شهریور 1400
چکیده مقاله:
TiO۲ is a promising multifunctional semiconductor that can be used in numerous and low applications in the field of renewable energies. Due to its high stability, nontoxicitycost, TiO۲ becomes one of the most interested materials in energy production, conversion and storage. Crystal structure of any material affects its physical properties and for TiO۲ its performance is influenced by the crystal structure. These motivated us to do computational crystal prediction for TiO۲ by probing its potential energy surface. As the result, ۲۵ new crystal structures with relatively low energy were founded. Lattice parameters, coordination number of Ti atoms, energy bandgap and Ti-O bond length of each structure were calculated.
کلیدواژه ها:
نویسندگان
Hossein Asnaashari Eivari
Department of Physics University of Zabol Zabol, Iran
S. Alireza Ghasemi
Department of Physics Institute for Advanced Studies in Basic Sciences Zanjan, Iran