Density Functional Theory Investigation of Structural, Electronic, and Optical Properties of CsPb(I1-xBrx )3 Perovskite
Hamid Ghaithan a, Zeyad Alahmed a, Saif Qaid a, Mahmoud Hezam b, Abdullah Aldwayyan a
a Physics and Astronomy, Science Collage, King Saud University, Saudi Arabia, Riyadh, 11451, Yemen
b King Abdullah Institute for Nanotechnology, King Saud University, P.O. Box 2454, Riyadh 11451
Proceedings of nanoGe Fall Meeting19 (NGFM19)
#PERFuDe19. Halide perovskites: when theory meets experiment from fundamentals to devices
Berlin, Germany, 2019 November 3rd - 8th
Organizers: Claudine Katan, Wolfgang Tress and Simone Meloni
Poster, Hamid Ghaithan, 440
Publication date: 18th July 2019

The structural, electronic, and optical properties of CsPb(I1-xBrx)3 were investigated using a full-potential linear augmented plane wave (FP-LAPW) scheme with a generalized gradient approximation (GGA). The two exchange potentials, PBE-GGA and mBJ-GGA, were used to study the electronic and optical properties. An increase in the bandgap energy (Eg) value of 0.56 eV was observed when substituting I with Br, whereas the refractive indices, reflection, and real part of the dielectric function demonstrated reverse effects. All the compounds were wide and direct bandgap semiconductors with a bandgap located at the A-symmetry point. The optical properties of these compounds, such as the optical conductivities, absorption coefficients, real and imaginary parts of the dielectric functions, refractive indices, extinction coefficients, and reflectivities, were also calculated. The direct bandgap nature and high absorption power of these compounds in the visible ultraviolet energy range demonstrated that these perovskites could be used in optical and optoelectronic devices by replacing I with Br.

The authors would like to thank Deanship of scientific research for funding and supporting this research through the initiative of DSR Graduate Students Research Support (GSR), King Saud University.

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