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. CH3CH2NH3PbI3 or EAPbI3) 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 MAPbI3, we urge to replace cation CH3NH3+ (MA+) with an appropriate cation CH3CH2NH3+ (EA+) and hope that the EAPbI3 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 EAPbI3 has a direct energy bandgap of 1.55 eV with absorption coefficient exceeding 2 × 104 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 EAPbI3 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.