Simulations of lead-free organic–inorganic perovskites under tensile/compressive loads and different force fields. (2nd January 2023)

• Record Type: Journal Article
• Authors: Farhadi, Bita; Zabihi, Fatemeh; Tebyetekerwa, Mike; Lugoloobi, Ishaq; Omidi, Mohammad; Liu, Aimin
• Is Part Of: Molecular physics. Volume 121:Number 1(2023)
• Publication Date: 2023-01-02
• Subjects: CH3NH3SnI3 -- molecular dynamics -- mechanical properties -- smart textiles -- wearables; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2022.2150704
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : Organic– inorganic perovskites provide a favourable material system for photon and force-driven electronic systems. Lead-free methylammonium perovskite has the advantage, being an eco-friendly and simple material that can be used directly in smart and wearable electronic textile systems. However, its usage in wearables risks it being worn off and collapsing in a short time. This research assessed the resistance of lead-free methylammonium perovskite (CH3 NH3 SnI3 ) to mechanical impacts by employing Large-scale Atomic/Molecular Massively Parallel Simulator molecular dynamics theories. To show the effect, stress–strain behaviour and Young's moduli of CH3 NH3 SnI3 were simulated by considering its molecular lattice. First, a two-axis (planar) model simulates stress and strain. Further computations were then performed to obtain the Poisson ratio, shear modulus, torsional modulus, and Pugh's ratio. This simulation's output renders a theoretical framework for the design and engineering of long-lasting wearable photon, and force-driven electronic and wearable devices based on CH3 NH3 SnI3. GRAPHICAL ABSTRACT: UF0001