Journal of Advances in Nanomaterials

Download PDF (1035 KB) PP. 33 - 38 Pub. Date: September 12, 2016

DOI: 10.22606/jan.2016.11004

• Y. Y. Pan^1,2, Y. H. Su^1*, C. H. Hsu², L. W. Huang^1,2, K. P. Dou², C. C. Kaun^{2*
  1}Department of Materials Science and Engineering, National Cheng Kung University, Tainan, Taiwan
  ²Research Center for Applied Sciences, Academia Sinica, Taipei, Taiwan

Using first principles calculations, we investigate the geometric and electronic structures of organic–inorganic hybrid perovskite, FAPbX₃ (FA = CH(NH₂)₂⁺; X = Cl, Br, I). Since the organic molecule in the centre of the 3D hybrid perovskite is the key for its characteristics, here we compare FAPbX₃ with MAPbX₃ (MA = CH₃NH₃⁺). The band gap of the former is smaller than the latter. Particularly, the calculated band gap of FAPbI₃, 1.40 eV, is close to the experimental data, 1.41 eV. Furthermore, we analyze their orbitals, density of states and the spatial distribution of the charges, revealing that FAPbX₃ can produce and transfer more excitons than MAPbX₃ does.

Solar cell, formamidinium, methylammonium, geometric structure, band gap.

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