Orientation Effects of CH₃NH₃⁺ on CH₃NH₃PbI₃ Stability and Photoelectric Properties

Abstract:

The orientation effects of the organic functional groups CH₃NH₃⁺ along [100], [110], [111] and [210] on the stability and photoelectric properties of CH₃NH₃PbI₃ were investigated using first-principles calculations. The results showed that the system energies when C-N bond was along [100]/[210] directions were lower than those while C-N bond was along [110]/[111] directions. The band gap while C-N bond was along [100]/[210] direction was larger than that while C-N bond was along [110]/111] direction. The system energy changed within the range of 0.8 eV, and the band gap changed within the range of 0.05 eV as CH₃NH₃⁺ moving along the same crystal direction. The optical properties of CH₃NH₃PbI₃ with the C-N bond along [100] direction were different from those with the C-N bond along [111] direction, while the differences were not obvious. The change trends of optical properties with CH₃NH₃⁺ moving for two structures were in agreement with each other. The optical properties indicate that CH₃NH₃PbI₃ is a good light absorber material for thin film solar cells.

• Periodical: Materials Science Forum (Volume 850)
• Pages: 245-252
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.850.245
• Online since: March 2016
• Authors: Jun Zhou, Fu Ling Tang, Hong Tao Xue, Feng Juan Si
• Keywords: Perovskite CH₃NH₃PbI₃, Photoelectric Properties, Solar Cell Material, Stability

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