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Exploring A-Site Ca...
Exploring A-Site Cation Variations in Dion-Jacobson Two-Dimensional Halide Perovskites for Enhanced Solar Cell Applications : A Density Functional Theory Study
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- Kagdada, Hardik L. (författare)
- Indian Inst Technol, Dept Mech Engn, Mumbai 400076, Maharashtra, India.
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- Roondhe, Basant (författare)
- Uppsala universitet,Materialteori
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- Roondhe, Vaishali (författare)
- Indian Inst Technol, Dept Phys, Mumbai 400076, Maharashtra, India.
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- Dabhi, Shweta D. (författare)
- PD Patel Inst Appl Sci, Dept Phys Sci, CHARUSAT Campus,Highway 139, Off Nadiad Petlad Rd, Changa 388421, Gujarat, India.
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- Luo, Wei (författare)
- Uppsala universitet,Materialteori
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- Singh, Dheeraj K. (författare)
- Cent Univ Gujarat, Sch Nano Sci, Sect 30, Gandhinagar 382030, Gujarat, India.
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- Ahuja, Rajeev, 1965- (författare)
- Uppsala universitet,Materialteori,Indian Inst Technol Ropar, Dept Phys, Rupnagar 140001, Punjab, India
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Indian Inst Technol, Dept Mech Engn, Mumbai 400076, Maharashtra, India Materialteori (creator_code:org_t)
- Wiley-VCH Verlagsgesellschaft, 2024
- 2024
- Engelska.
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Ingår i: Advanced Energy and Sustainability Research. - : Wiley-VCH Verlagsgesellschaft. - 2699-9412. ; 5:1
- Relaterad länk:
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https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The exceptional photophysical and electronic properties of 2D hybrid perovskites possess potential applications in the field of solar energy harvesting. The present work focuses on the two systems, exhibiting the Dion–Jacobson phase of 2D perovskite consisting of methylammonium (MA) and formamidinium (FA) cations at A-site and 3-(aminomethyl)pyridinium (3AMPY) as ring-shaped organic spacer. Altering A-site cations creates a distortion of inorganic layers and hydrogen bond interactions. It has been noted that the angles of Pb–I–Pb and I–Pb–I are more symmetric (close to 180°) for (3AMPY)(MA)Pb2I7 compared to (3AMPY)(FA)Pb2I7 and result in increase of bandgap from 1.51 to 1.58 eV. This further leads to a significant difference in Rashba splitting energy under the influence of spin-orbit coupling effects, where the highest splitting (36 meV) is calculated for conduction band edge of the (3AMPY)(FA)Pb2I7, suggesting the promising applications toward spintronics. The calculated absorption spectra cover the range from 300 to 450 nm, indicating significant optical activity of 2D (3AMPY)(MA)Pb2I7 and (3AMPY)(FA)Pb2I7 in the visible and ultraviolet regions, which bodes well for their application in advanced optoelectronic devices. The bandgap and high absorption coefficients present more than 30% of theoretical power conversion efficiency for both systems, as calculated from the spectroscopic-limited maximum efficiency.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- density functional theory
- Dion-Jacobson phase
- hybrid perovskites
- optical properties
- spectroscopy limited maximum efficiency
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- art (ämneskategori)
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