Utilizing Density Functional Theory and SCAPS Simulations for Modeling High-Performance MASnI3-Based Perovskite Solar Cells

Masood Shah, Ibrar Ahmad, Khizar Hayat, Muhammad Munawar, Muhammad Mushtaq, Waqar Ahmad, Abdullah Shah, Said Karim Shah*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

This study uses computational analysis to comprehensively investigate lead-free organic–inorganic CH3NH3SnI3 (MASnI3)-based perovskite solar cells (PSCs). The optoelectronic properties of MASnI3 are investigated using density functional theory with first-principles calculations, highlighting its potential for photovoltaic applications. Key findings include the determination of a crucial bandgap (0.97 eV), identification of the onset of photon absorption at energies exceeding 2 eV, and characterization of material properties, such as the absorption and extinction coefficients, reflectivity, and refractive index. Device optimization through simulations explores parameters such as layer thickness, defect density, and different charge transport layers, resulting in a remarkable enhancement in the power conversion efficiency to 16.72%. Additionally, this study focuses on the influence of the working temperature, series resistance (R s), and shunt resistance (R sh) on the photovoltaic device performance. Hence, a high photovoltaic efficiency in MASnI3-based PSCs can be achieved by carefully optimizing the device performance parameters and effectively managing the defect densities.

Original languageEnglish
Article number2301228
JournalEnergy Technology
Volume12
Issue number3
DOIs
StatePublished - Mar 2024

Bibliographical note

Publisher Copyright:
© 2024 Wiley-VCH GmbH.

Keywords

  • MASnI
  • defect density (N)
  • electron transport layer
  • first-principles calculations
  • hole transport layer
  • perovskite solar cells

ASJC Scopus subject areas

  • General Energy

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