First‐principles spectroscopic screening of hybrid perovskite ( CH ₃ CH ₂ NH ₃ PbI ₃ ) with fundamental physical properties: A potential photovoltaic absorber

Abstract

Herein, we have discussed the ethyl-ammonium based hybrid perovskite (viz. CH 3 CH 2 NH 3 PbI 3 or EAPbI 3) as the potential candidate material for the development of photovoltaic devices having low processing cost and high power conversion efficiency (PCE). To address the stability and environmental issues due to leaching of lead from MAPbI 3 , we urge to replace cation CH 3 NH 3 + (MA +) with an appropriate cation CH 3 CH 2 NH 3 + (EA +) and hope that the EAPbI 3 perovskite would prove to be a stable and eco-friendly photovoltaic absorber (PVA) material yielding high PCE. We have investigated physical properties like energy bandgap, electron density distribution and optical coefficients by FP-LAPW+lo and density functional theory (DFT). The present study reveals that EAPbI 3 has a direct energy bandgap of 1.55 eV with absorption coefficient exceeding 2 × 10 4 per cm, which confirms its suitability as PVA material. The dependence of thermoelectric (TE) coefficients on chemical potential and carrier concentration at various temperatures has also been discussed. We have also carried out the calculations of spectroscopic limited maximum efficiency (SLME) parameter (30.5%), and the thermodynamic (TD) properties in the realm of quasi-harmonic approximation. A detailed investigation on some of the properties of EAPbI 3 perovskite relevant to PVA material is being done for the first time, the present study may motivate researchers for more comprehensive theoretical and experimental investigations in search of stable and economically and environmentally viable PVA materials.

Small practical cluster models for perovskites based on the similarity criterion of central location environment and their applications

“…Therefore, the BX framework of FAPbI-12 is very close to the perfect cube. Previous studies 75–77 indicated that the structural tolerance factors of bulk APbI 3 materials with A = MA, EA, and FA are between 0.8 and 1.0, so they have high structural stability with three-dimensional perovskite structures. However, the structural tolerance factors of PAPbI 3 and BAPbI 3 are out of this range, and these two perovskites could not exist stably.…”

“…Therefore, the BX framework of FAPbI-12 is very close to the perfect cube. Previous studies [75][76][77] indicated that the structural tolerance factors of bulk APbI 3 materials with A = MA, EA, and FA are between 0.8 and 1.0, so they have high structural stability with three-dimensional perovskite structures.…”

Alkaline earth based antiperovskite AsPX3 (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications

“…On comparing the calculated SLME for the proposed antiperovskites with the most extensively investigated and presently being used fewer stable perovskites, we can infer that the proposed more stable antiperovskites offer the highest theoretical PCE. Furthermore, in view of SLME, the antiperovskites AsPCa 3 with SLME 34%, is expected to be a stable yet efficient photovoltaic absorber material [61,62].…”