Structural and compositional properties of 2D CH3NH3PbI3 hybrid halide perovskite: a DFT study† † Electronic supplementary information (ESI) available: Total density of states for mono-, bi-, tri-, quadlayers of 2D CH3NH3PbI3 (Fig. S1). SOC and HSE band structures (Fig. S2 and S3). Effect of applied tensile and compressive strain on formation energy (Fig. S4) and on band gap (CBM and VBM) as we increase the number of layers from mono to quad (Fig. S5–S9). Fig. S10 presents variation in CBM and VBM under mechanical strain. Fig. S11 presents optical behavior of the multilayer CH3NH3PbI3 system. See https://doi.org/10.1039/d2ra02874c

ABSTRACT: Two-dimensional (2D) hybrid halide perovskites have been scrutinized as candidate materials for solar cells because of their tunable structural and compositional properties. Results based on density functional theory demonstrate its thickness-dependent stability. We have observed that the bandgap decreases from the mono- to quad-layer because of the transformation from 2D towards 3D. Due to the transformation, the carrier mobility is lowered with the corresponding smaller effective mass. On the other hand, the multilayer structures have good optical properties with an absorption coefficient of about 105 cm−1. The calculated absorption spectra lie between 248 nm and 496 nm, leading to optical activity of the 2D multilayer CH3NH3PbI3 systems in the visible and ultraviolet regions. The strength of the optical absorption increases with an increase in thickness. Overall results from this theoretical study suggest that this 2D multilayer CH3NH3PbI3 is a good candidate for photovoltaic and optoelectronic device applications. We have studied 2D CH3NH3PbI3 and its multilayer halide perovskites. These systems have a high formation energy. The optical properties absorption spectra lie between 248 nm to 496 nm with an absorption coefficient of about 105 cm−1.

SUBMITTER: Kumavat S 

PROVIDER: S-EPMC9468801 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature