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In this study, we investigated the optoelectronic properties of cubic (Pm3m) and orthorhombic (Pnma) CsPbX3 (X = I, Br, and Cl). We utilized the full potential linear augmented plane wave method, which is implemented in the WIEN2k code, to facilitate the investigation. Different exchange potentials were used to analyze the optoelectronic behavior using the available density functional theory methods. Our findings revealed that CsPbX3 perovskites display direct band gaps at the R and Г points for cubic (Pm3m) and orthorhombic (Pnma) structures, respectively. Among the exchange potentials, the mBJ-GGA method provided the most accurate results. These outcomes concurred with the experimental results. In both Pm3m and Pnma structures, interesting changes were observed when iodide (I) was replaced with bromine (Br) and then chlorine (Cl). The direct band gap at the R and Г points shifted to higher energy levels. Similarly, when I was replaced with Br and Cl, there was a noticeable decrease in the absorption coefficient, dielectric constants, refractive index, and reflectivity, in addition to a band gap shift to higher energy levels. [ABSTRACT FROM AUTHOR]

Controlling the crystallinity, homogeneity, and surface morphology is an efficient method of enhancing the perovskite layer. These improvements contribute toward the optimization of perovskite film morphology for its use in high-performance photovoltaic applications. Here, different solvents will be used in order to process the perovskite precursor, to improve the interfacial contacts through generating a smooth film and uniform crystal domains with large grains. The effect that the solvent has on the optical and structural properties of spin-coated methyl ammonium lead iodide (MAPbI3) perovskite thin films prepared using a single-step method was systematically investigated. The spin-coating parameters and precursor concentrations of MAI and PbI2 were optimized to produce uniform thin films using the different solvents N, N-dimethylformamide (DMF), dimethyl sulfoxide (DMSO), and γ-butyrolactone (GBL). The effect that the solvent has on the morphology of the MAPbI3 films was examined to determine how the materials can be structurally altered to make them highly efficient for use in perovskite hybrid photovoltaic applications. Scanning electron microscopy (SEM) and X-ray diffractometry (XRD) results show that the synthesized MAPbI3 films prepared using DMSO, DMF, and GBL exhibit the best crystallinity and optical characteristics (photoluminescence (PL)), respectively, of the prepared films. The optical properties resulting from the noticeable improvement PL of the films can be clearly correlated with their crystallinity, depending on the solvents used in their preparation. The film prepared in DMSO shows the highest transmittance and the highest bandgap energy of the prepared films. [ABSTRACT FROM AUTHOR]

The current work examines the effects of cesium lead bromide (CsPbBr3) perovskite quantum dots (PQDs) on the structural and optical properties of conjugated polymer blends of poly[2-methoxy-5-(2′-ethylhexyloxy)-1,4-phenylene vinylene] (MEH–PPV) and poly(9,9-di-n-octylfluorenyl-2,7-diyl) (PFO). MEH–PPV/PFO composite thin-films containing PQDs with weight ratios between 0.5 wt.% and 10 wt.% were prepared via a solution-blending method prior to spin-coating on glass substrates. The MEH–PPV/PFO composites' crystallinity was improved, and the roughness was dramatically increased with higher PQDs content, as confirmed by X-ray diffraction (XRD) and atomic force microscopy (AFM), respectively. Conversely, a higher PQDs content resulted in a gradual reduction of the Urbach tail and an increase in the steepness parameter, thereby reducing the localized density of the electronic states within the forbidden bandgap of the hybrids. Moreover, a slight reduction in the direct and indirect bandgaps was found in PQDs/(MEH–PPV/PFO) composite films containing a higher PQDs content and provided evidence of the low concentration of the localized states. The incorporation of the PQDs resulted in enhanced non-radiative energy transfer processes in the MEH–PPV/PFO hybrids, which are very important for the development of optimized optoelectronic devices. [ABSTRACT FROM AUTHOR]

The effect of halide composition on the structural, electronic, and optical properties of CsPb(Br1−xClx)3 perovskite was investigated in this study. When the chloride (Cl) content of x was increased, the unit cell volume decreased with a linear function. Theoretical X-ray diffraction analyses showed that the peak (at 2θ = 30.4°) shifts to a larger angle (at 2θ = 31.9°) when the average fraction of the incorporated Cl increased. The energy bandgap (Eg) was observed to increase with the increase in Cl concentration. For x = 0.00, 0.25, 0.33, 0.50, 0.66, 0.75, and 1.00, the Eg values calculated using the Perdew–Burke–Ernzerhof potential were between 1.53 and 1.93 eV, while those calculated using the modified Becke−Johnson generalized gradient approximation (mBJ–GGA) potential were between 2.23 and 2.90 eV. The Eg calculated using the mBJ–GGA method best matched the experimental values reported. The effective masses decreased with a concentration increase of Cl to 0.33 and then increased with a further increase in the concentration of Cl. Calculated photoabsorption coefficients show a blue shift of absorption at higher Cl content. The calculations indicate that CsPb(Br1−xClx)3 perovskite could be used in optical and optoelectronic devices by partly replacing bromide with chloride. [ABSTRACT FROM AUTHOR]

The structural, electronic, and optical properties of inorganic CsPb(I1−xBrx)3 compounds were investigated using the full-potential linear augmented-plane wave (FP-LAPW) scheme with a generalized gradient approximation (GGA). Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and modified Becke–Johnson GGA (mBJ-GGA) potentials were used to study the electronic and optical properties. The band gaps calculated using the mBJ-GGA method gave the best agreement with experimentally reported values. CsPb(I1−xBrx)3 compounds were wide and direct band gap semiconductors, with a band gap located at the M point. The spectral weight (SW) approach was used to unfold the band structure. By substituting iodide with bromide, an increase in the band gap energy (Eg) values of 0.30 and 0.55 eV, using PBE-GGA and mBJ-GGA potentials, respectively, was observed, whereas the optical property parameters, which were also investigated, demonstrated the reverse effect. The high absorption spectra in the ultraviolet−visible energy range demonstrated that CsPb(I1−xBrx)3 perovskite could be used in optical and optoelectronic devices by partly replacing iodide with bromide. [ABSTRACT FROM AUTHOR]

Composite materials with different concentration ratios of a hybrid of zero-dimensional (0-D) Cs4PbBr6 perovskite, which acts as a donor (D), and poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV), which acts as an acceptor (A), were successfully prepared via a solution blending method prior to being deposited onto glass substrates by a spin-coating technique. The influence of acceptor content on the structural, optical, and energy transfer properties of the donor was investigated. The perovskite nanocrystals formed thin films without any chemical interactions within a matrix of MEH-PPV in the blend. The possibility of dipole–dipole (non-radiative) energy transfer from the 0-D Cs4PbBr6 to the MEH-PPV was proven. The energy transfer parameters such as Ro (critical distance of the energy transfer), kapp (apparent quenching constant), ∅ D A (quantum yield of D in the presence of A), τ D A (lifetime of D in the presence of A), PDA (probability of energy transfer), η (efficiency of energy transfer), RDA (energy transfer radius), kET (energy transfer rate constant), TDR (total decay rate), Ao (critical concentration of A), and Aπ (conjugation length) were calculated based on the absorption and emission measurements. [ABSTRACT FROM AUTHOR]