Engineering Analysis with Boundary Elements 156 (2023) 1–7 0955-7997/© 2023 Elsevier Ltd. All rights reserved. Molecular dynamic study of perovskite with improved thermal and mechanical stability for solar cells application: Calculation the fnal strength of the modeled atomic structures and the Young’s modulus Mohammad Omidi a, * , Zahra Karimi b , Shirin Rahmani c , Ali Naderi Bakhtiyari d , Mahmood Karimi Abdolmaleki e a Department of Automation, School of Electronic Information Engineering, Hebei University, Baoding 071000, PR China b State Key Laboratory of Fine Chemicals, Department of Pharmaceutical Sciences, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, PR China c Institute of Molecular Science & Applied Chemistry, School of Chemistry, Xi’an Jiaotong University, Xi’an 710049, PR China d Centre for Advanced Laser Manufacturing (CALM), School of Mechanical Engineering, Shandong University of Technology, Zibo 255000, PR China e Department of Physical and Environmental Sciences, Texas A&M University-Corpus Christi, 6300 Ocean Drive, Corpus Christi, TX 78412, USA A R T I C L E INFO Keywords: Molecular dynamic LAMMPS Mechanical properties Stress-strain Solar cell ABSTRACT The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software is used to do molecular dynamics simulations, which entail modeling atom behavior over time using interatomic potentials. This approach is used to calculate perovskite structures’ mechanical characteristics. For testing purposes, stress-strain curves are completed in the X, Y, and Z directions to represent the material’s reaction to applied stress in terms of strain. The simulated structures are deformed inside the computational experiments using the loads and deform approaches command to get the stress-strain curves. The mechanical data of the structures may be retrieved by producing a deformation. These stress-strain curves are then compared in three axes of X, Y, and Z for XSnO 3 (X= Cs, Rb, and K) at varied temperature and pressure settings. Finally, we applied this material to solar cell devices to fnd the performance of perovskite materials and calculated the effciency. 1. Introduction Perovskite solar cells (PSCs) are expected to impact the energy sector since they are fast catching up to their commercial counterparts in terms of effciency [1,2]. They are, however, unsuited for commercial appli- cation due to inconsistency over time and in reaction to changing cli- matic circumstances. Furthermore, PSCs’ real power conversion effciency is lower than theoretical values due to bulk and molecule defects and work function mismatches at different junctions [3]. Several internal and external potential triggers signifcantly damage the per- formance and lifetime of a perovskite multi-junction, mainly when an organic-inorganic mixture is used. PSCs’ net performance and endur- ance are ruled out by the number, thickness, contact, and quality of the junctions, as well as the inherent physical qualities of each layer, such as thermal and electrical resistivity, light absorption-refection behavior, and thermal and chemical stability [2–5]. Materials such as composites and atomic-doped materials, stacking order rearrangement, interface engineering, and the presence of protective, heat-sucking, and anti-refractive layers are known to have a considerable infuence on their overall PCE (Power Conversion Effciency) [6,7]. The textile in- dustry and textile engineering are uncovering game-changing connec- tions with new generations of photon and mechanical energy collection technology. Solar, thermal, and piezoelectric devices, for example, have lately grown more versatile, integrable, and small for usage as part of clothing and accessories by end users. Meanwhile, the most critical so- cietal issues were lifespan, consistency, effciency, and potential health problems [8–10]. Perovskite solar cells outperformed any other new generation of solar cells in terms of photovoltaic performance [11]. Recently, they have been integrated with or functionalized as thermo- electric, ferroelectric, and multi-modular energy harvesting and gener- ating packs. Flexible and fber-shaped perovskite structures are currently being developed and incorporated into textiles to enable ongoing power harvesting from renewable sources such as solar energy, infrared rays, sweat, and regular human movements. This will allow for * Corresponding author. E-mail address: Omidi@hbu.edu.cn (M. Omidi). Contents lists available at ScienceDirect Engineering Analysis with Boundary Elements journal homepage: www.elsevier.com/locate/enganabound https://doi.org/10.1016/j.enganabound.2023.07.037 Received 28 June 2023; Received in revised form 20 July 2023; Accepted 26 July 2023