Strained induced metallic to semiconductor transitions in 2D Ruddlesden Popper perovskites: A GGA + SOC approach

Mehreen Javed, Muhammad Atif Sattar, Maamar Benkraouda, Noureddine Amrane, Adel Najar

Research output: Contribution to journalArticlepeer-review

Abstract

Based on RP perovskites, we put 2%, 4%, 6%, and 8% biaxial strains on 2D monolayers of phenyl-ammonium tin iodide (PH2SnI4) perovskites. Density functional theory (DFT) is used to study the structural distortion, octahedral tilting, band gap tuning, Bader charge analysis, and mechanical stability of the resulting configurations. Band gaps under the effects of compressive strain (Eg1), zero strain (Eg2), and tensile strain (Eg3) follow a decreasing order of Eg1(1.262 eV) < Eg2(1.329 eV) < Eg3(1.331 eV) for 6%-strain. The absence of trap states in energy band gaps and dominant cation and anion contributions at conduction and valence band edges supports the defect tolerance. All the structures analyzed are mechanically stable. The covalently bonded structures are ductile/brittle under tensile/compressive strain, with a prominent stretching mode. Strain improves the optical performance with dielectric constant increased (red-shifted) under compressive strain and reduced (blue-shifted) under compressive strain.

Original languageEnglish
Article number157244
JournalApplied Surface Science
Volume627
DOIs
Publication statusPublished - Aug 1 2023

Keywords

  • 2D Perovskites
  • Band gap
  • Optical properties
  • Solar cells
  • Spin-orbit coupling
  • Strain

ASJC Scopus subject areas

  • General Chemistry
  • Condensed Matter Physics
  • General Physics and Astronomy
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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