首页|Density functional theory analysis of structural and electronic properties of hexagonal hybrid perovskite (CH3NH3)3Bi2I9
Density functional theory analysis of structural and electronic properties of hexagonal hybrid perovskite (CH3NH3)3Bi2I9
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NSTL
Elsevier
Methylammonium iodo bismuthate (CH3NH3)3Bi2I9 (MBI) is a promising perovskite material to replace organic-inorganic hybrid lead-based perovskites because of its non-toxic and stable. In this paper, both the electronic structure and optical properties of hexagonal MBI was investigated by adopting the LDA-1/2 method and spinorbit coupling (SOC) effect was also taken into account. The calculated results showed that the [Bi2I9]3- anions in MBI forms a face-sharing bi-octahedral structure which form a three-dimensional constrained "quantum dot". The calculated band gap of MBI was 2.10 eV, which is in good agreement with the experimental value. The valence-band maximum (VBM) of MBI is mainly contributed by I-p electrons, while conduction-band minimum (CBM) is mainly contributed by Bi-p electrons. The thickness-dependent solar cell characteristic parameters including short circuit current (Jsc), open circuit voltage (Voc), fill factor (FF) and power conversion efficiency (PCE) of MBI were also calculated. This work predicted PCE of 11.50%, seven times higher than the current experimental value (1.64%), indicating potentials for engineering more efficient MBI-based solar cells.
NSTL
Elsevier
