RETRACTED: Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr3 Perovskite

Abstract

Hybrid organic–inorganic halide perovskites (HOIPs) have recently represented a material breakthrough for optoelectronic applications. Obviously, studying the interactions between the central organic cation and the Pb-X inorganic octahedral could provide a better understanding of HOIPs. In this work, we used a first-principles theoretical study to investigate the effect of different orientations of central formamidinium cation (FA+) on the electronic and optical properties of FAPbBr3 hybrid perovskite. In order to do this, the band structure (with and without spin–orbit coupling (SOC)), density of states (DOS), partial density of states (PDOS), electron density, distortion index, bond angle variance, dielectric function, and absorption spectra were computed. The findings revealed that a change in the orientation of FA+ caused some disorders in the distribution of interactions, resulting in the formation of some specific energy levels in the structure. The interactions between the inorganic and organic parts in different directions create a distortion index in the bonds of the inorganic octahedral, thus leading to a change in the volume of PbBr6. This is the main reason for the variations observed in the electronic and optical properties of FAPbBr3. The obtained results can be helpful in solar-cell applications.

Elucidating Phase Transitions and the Genesis of Broadband Emission in MA1–xFAxPbBr3 Perovskites

“…MAPbI 3 displays a common sequence of tilted phases observed by multiple researchers; the high-temperature parent uptilted cubic phase, Glazer notation: a 0 a 0 a 0 , distorts upon cooling to a tetragonal phase with one in-phase rotation ( a 0 a 0 c + ) and eventually to a ubiquitous orthorhombic low-temperature structure with both in-phase and out-of-phase rotations ( a – b + a – ). , This Glazer’s tilting is similar to the OLHPs independent of A-site cations. , The hydrogen attached to the nitrogen (H–N) comes closer and creates hydrogen bonding to the Br atom due to the MA orientation inside the octahedra and stabilizes the octahedral tilting. − Also, the fine balance of orbital interactions between the inorganic species determines the degree of octahedral tilting . With the decrease in temperature until the tetragonal regime, the inorganic PbBr 6 octahedra experience a similar kind of Glazer tilt perpendicular to the axial direction (see Figure h).…”

CO adsorption on two-dimensional 2H-ZrO2 and its effect on the interfacial electronic properties: implications for sensing

“…which is proportional to the inverse of ( ) e w 2 of DF can be calculated with the following equation [109,111]. The ( ) w J o function relates to optical transitions caused by photon energy (w).…”

Investigating non-Newtonian nano-fluid flow based on first and second law of thermodynamics by micro-annulus

“…Experimental analysis has indicated that the thermophysical factors of the water-CMC solution for volume fraction less than 6% is similar to water and thermophysical of titanium oxide (TiO2) are shown in Table 1 [48]. Density and specific heat of non-Newtonian nano-fluid are calculated as follows [49]:…”