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Theoretical investigation on two-dimensional monofluorinating phenethylammonium perovskite
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  • Guomin Sui,
  • Guang Yang,
  • Bao Zhang,
  • Yaqing Feng
Guomin Sui
Tianjin University

Corresponding Author:[email protected]

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Guang Yang
Tianjin University
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Bao Zhang
Tian Jin University
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Yaqing Feng
Tianjin Univeristy
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Abstract

Detailed theoretical investigations on their structural and electronic properties of two-dimensional (2D) monofluorinating phenethylammonium perovskite are required to deeply understand the origin of the crystal structural and optoelectronic differences caused by organic spacers. Herein, formation energy, non-covalent interaction, band structure, exciton binding energy, carrier mobility and optical absorption spectra of 2D monofluorinating phenethylammonium lead iodide perovskite were calculated using density functional theory. Results show that steric effect leads to the orientational disorder of spacers in ortho-fluorinating phenethylammonium perovskite and weak interaction leads to the herringbone configuration of spacers in meta-fluorinating phenethylammonium perovskite. Exciton binding energy significantly influences the short circuit current density (JSC) of fluorophenethylammonium-based 2D perovskites, which can well explain the experimental trends of JSC. Formation energy analysis of perovskites with the same chemical components but different crystal structures and exciton binding energy calculation can be additional strategies in high-throughput screening for high-performance 2D perovskites.
09 Jan 2022Submitted to International Journal of Quantum Chemistry
10 Jan 2022Submission Checks Completed
10 Jan 2022Assigned to Editor
02 Feb 2022Reviewer(s) Assigned
02 Feb 2022Review(s) Completed, Editorial Evaluation Pending
02 Feb 2022Editorial Decision: Revise Minor
16 Mar 20221st Revision Received
17 Mar 2022Submission Checks Completed
17 Mar 2022Assigned to Editor
17 Mar 2022Reviewer(s) Assigned
22 May 2022Review(s) Completed, Editorial Evaluation Pending
29 May 2022Editorial Decision: Revise Minor
30 May 20222nd Revision Received
02 Jun 2022Submission Checks Completed
02 Jun 2022Assigned to Editor
06 Jun 2022Reviewer(s) Assigned
06 Jun 2022Review(s) Completed, Editorial Evaluation Pending
06 Jun 2022Editorial Decision: Accept