An emerging high performance photovoltaic device with mechanical stability constants of hybrid (HC(NH 2 ) 2 PbI 3 ) pero

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An emerging high performance photovoltaic device with mechanical stability constants of hybrid (HC(NH2)2PbI3) perovskite Monika1, Sanjay Pachori1, Sarita Kumari2, and Ajay Singh Verma1,* 1 2

Department of Physics, Banasthali Vidyapith, Banasthali 304022, India Depatment of Physics, University of Rajasthan, Jaipur 302004, India

Received: 18 May 2020

ABSTRACT

Accepted: 26 August 2020

Here in, we present the extensive analysis of the parameters associated with structural, electronic, optical and mechanical properties of HC(NH2)2PbI3 or FAPbI3 (FA = Formamidinium) by using full potential linearized augmented plane wave method (FP-LAPW) within framework on the density functional theory. The band structure shows that FAPbI3 has a direct band gap (1.44 eV) at the symmetry point R (0.5, 0.5, 0.5) and are in best agreement with experimental data. The strong hybridization of s orbitals of Pb and p orbitals of I in valance band plays an important role in the structural stability. From the mechanical constants, we have observed that this is ductile in nature and perfect use for photovoltaic applications. Further, FAPbI3 photovoltaic device has been prepared and device parameters have discussed for ZnO, ZnS, ZnSe, ZnTe and CdS buffer layers. The calculated results for FAPbI3 thin layer solar cell show maximum efficiency (20.48% and 20.77%) with ZnS and CdS buffer layers respectively. The proposed results further validate the prospects of methylammonium (MA) free perovskites and it would be persistent and consistent with the flexible substratum. These are the main features of commercialization perovskite solar cells. Thus, promoting the evolution of cubic FAPbI3, for achieving high performance-based optoelectronic devices and will pave a new path in solar cell industry.

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Springer Science+Business

Media, LLC, part of Springer Nature 2020

1 Introduction New discoveries of hybrid organic–inorganic perovskites provide auspicious direction to photovoltaic cells [1–5]. They have appropriate band gap (* 1.5 eV), high carrier mobility, long carrier

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https://doi.org/10.1007/s10854-020-04352-0

lifetime, diffusion length (* 1 lm) and power conversion efficiency (PCE) of around 25.2% that convince the requirements well. Moreover, their fabrication can be done by a simple solution process. Also, being made of earth-abundant elements will help make low-cost solar panels possible [6–11].

J Mater Sci: Mater Electron

Three-dimensional hybrid organic–inorganic perovskites adopts a universal structure formula ABX3 [12], where A is an methylammonium (MA or CH3NH3?) or formamidinium (FA or NH2CH = NH2?) cation, B is a divalent metal cation such as Pb2?, Sn2?,Ge2? and X is a monovalent anion namely halogen Cl-, Br-, I-. The researchers have been explained that the dry crystals of a-Phase FAPbI3 perovskite material transformed in to the b-Phase under 200 K and c-Phase under 130 K [13]. The black a-phase of FAPbI3 perovskite considered to have a cubic perovskite elementary cell in