Structural, Electronic and Optical Properties of Cubic Perovskite Cspbx3 (X= Br, Cl and I)

Abstract

Plane waves with norm conserving pseudopotentials (PW-PP) method in conjunction with density functional theory (DFT) frame work have been used to investigate structural, electronic and optical properties of lead-halide cubic perovskite CsPbX3 (X=Br, Cl and I). The generalized gradient approximation (GGA), specifically Perdew-Burke-Ernzerhof (PBE) flavor, has been chosen to treat the exchange correlation term of Kohn-Sham equation. Structural parameters are comparable with other theoretical and experimental studies. In spite of good agreement of our band gap values with other theoretical works, however, they were not comparable when compared to the experimental values due to the well-known problem of Eg value underestimation of DFT. To update the value, we have used GW method as a self-consistent quasiparticle method on energies and wave functions and indeed they have been improved. Optical properties have been calculated using density functional perturbation theory (DFPT). Our results show that CsPbX3 (X=Br, Cl, I) has maximum response to the electromagnetic spectrum at low energies (visible region) but minimum response at high energies.

Heterointerface engineering of tetragonal CsPbCl3 based ultraviolet photodetectors with pentacene for enhancing the photoelectric performance

“…49 The bandgap was calculated to be 2.115 eV, well agreeing with the previously reported value obtained through the PBE exchange-correlation function. 50 Obviously, the calculated bandgap using DFT is underestimated compared to the experimental value of 2.98 eV in Fig. 5b, which is within the accuracy limit of the DFT.…”

First-Principles Calculation of Structural, Electronic, and Optical Properties of Cubic Perovskite CsPbF3

“…The real component  1 of the dielectric function indicates the retaining ability of the material while the imaginary component  2 determines its absorptive ability. As much as solar cells are concerned,  1 determines the ability of the cell to store energy, and  2 determines its absorption limitations and, thus, capability to gain energy [32]. It is clear from Eqs.…”

Impact of Ce doping on the optoelectronic and structural properties of a CsPbIBr2 perovskite solar cell

“…Because of these characteristics, it is a good option for use as the top layer in tandem solar cell arrangements. [24][25][26] Ma et al produced the first planar transport material-free solar cell based on the CsPbIBr 2 perovskite using a dual-source thermal evaporation technique. The PCE of this solar cell was 4.7%.…”