DFT and AMPS-1D simulation analysis of all-perovskite solar cells based on CsPbI₃/FAPbI₃ bilayer structure (2024)

Hajjiah, A., Gamal, M., Kandas, I., Gorji, N. E. (2022). DFT and AMPS-1D simulation analysis of all-perovskite solar cells based on CsPbI3/FAPbI3 bilayer structure. Solar Energy Materials and Solar Cells, 248, 1-11. Article 112026. https://doi.org/10.1016/j.solmat.2022.112026

Hajjiah, Ali ; Gamal, Mohammed ; Kandas, Ishac et al. / DFT and AMPS-1D simulation analysis of all-perovskite solar cells based on CsPbI3/FAPbI3 bilayer structure. In: Solar Energy Materials and Solar Cells. 2022 ; Vol. 248. pp. 1-11.

@article{ed78eadabea94f769134213e2ee56873,

title = "DFT and AMPS-1D simulation analysis of all-perovskite solar cells based on CsPbI3/FAPbI3 bilayer structure",

abstract = "Very recently, perovskite solar cells (PSCs) have been proposed with both new device structure and materials to replace the conventional Methyl Ammonium-based structures in order to develop cells with higher operational stability. All-perovskite solar cells are the most emerging class of organic-inorganic PSCs which combine the photogeneration and absorption capability of two different perovskite materials to ensure both photo conversion performance and device operational stability. This simulation work aims to develop a systematic investigation of an all-perovskite solar cell structure made of CsPbI3/FAPbI3 heterojunctions using wxAMPS-1D platform supported with Density Functional Theory (DFT) simulations to analyze the band structure of both CsPbI3 and FAPbI3 materials. The quantum efficiency, device characteristics, and degradation trend have been optimized against the thickness of perovskite layers. The optimum thicknesses are obtained to be 200 nm for CsPbI3 layer at an assumed thickness range of∼300 nm for FAPbI3 as stated in different literature, 30 nm for TiO2 electron transporting layer, and 80 nm for Spiro-OMeTAD hole transporting layer. The optimized CsPbI3/FAPbI3 bilayer all-perovskite solar cell results in 19.94% efficiency (PCE), short-circuit current density (Jsc = 24.5 mA/cm2), and open circuit voltage (Voc = 1.1 V), and a fill factor (FF) = 74%. The bilayer structure (CsPbI3/FAPbI3) shows 20% improvement in external quantum efficiency (in visible range), compared to the cell made of single CsPbI3 or FAPbI3 layer. Moreover, the degradation analysis shows that increasing the mid-gap defect density (in both layers) up to 1015 cm−3 was detrimental to device performance.",

keywords = "CsPbI, FAPbI, Perovskite, Simulation, Solar cells, wxAMPS-1D",

author = "Ali Hajjiah and Mohammed Gamal and Ishac Kandas and Gorji, {Nima E.} and Nader Shehata",

note = "Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",

year = "2022",

month = dec,

day = "1",

doi = "10.1016/j.solmat.2022.112026",

language = "English",

volume = "248",

pages = "1--11",

journal = "Solar Energy Materials and Solar Cells",

issn = "0927-0248",

publisher = "Elsevier",

}

Hajjiah, A, Gamal, M, Kandas, I, Gorji, NE 2022, 'DFT and AMPS-1D simulation analysis of all-perovskite solar cells based on CsPbI3/FAPbI3 bilayer structure', Solar Energy Materials and Solar Cells, vol. 248, 112026, pp. 1-11. https://doi.org/10.1016/j.solmat.2022.112026

DFT and AMPS-1D simulation analysis of all-perovskite solar cells based on CsPbI3/FAPbI3 bilayer structure. / Hajjiah, Ali; Gamal, Mohammed; Kandas, Ishac et al.
In: Solar Energy Materials and Solar Cells, Vol. 248, 112026, 01.12.2022, p. 1-11.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - DFT and AMPS-1D simulation analysis of all-perovskite solar cells based on CsPbI3/FAPbI3 bilayer structure

AU - Hajjiah, Ali

AU - Gamal, Mohammed

AU - Kandas, Ishac

AU - Gorji, Nima E.

AU - Shehata, Nader

N1 - Publisher Copyright:© 2022 Elsevier B.V.

PY - 2022/12/1

Y1 - 2022/12/1

N2 - Very recently, perovskite solar cells (PSCs) have been proposed with both new device structure and materials to replace the conventional Methyl Ammonium-based structures in order to develop cells with higher operational stability. All-perovskite solar cells are the most emerging class of organic-inorganic PSCs which combine the photogeneration and absorption capability of two different perovskite materials to ensure both photo conversion performance and device operational stability. This simulation work aims to develop a systematic investigation of an all-perovskite solar cell structure made of CsPbI3/FAPbI3 heterojunctions using wxAMPS-1D platform supported with Density Functional Theory (DFT) simulations to analyze the band structure of both CsPbI3 and FAPbI3 materials. The quantum efficiency, device characteristics, and degradation trend have been optimized against the thickness of perovskite layers. The optimum thicknesses are obtained to be 200 nm for CsPbI3 layer at an assumed thickness range of∼300 nm for FAPbI3 as stated in different literature, 30 nm for TiO2 electron transporting layer, and 80 nm for Spiro-OMeTAD hole transporting layer. The optimized CsPbI3/FAPbI3 bilayer all-perovskite solar cell results in 19.94% efficiency (PCE), short-circuit current density (Jsc = 24.5 mA/cm2), and open circuit voltage (Voc = 1.1 V), and a fill factor (FF) = 74%. The bilayer structure (CsPbI3/FAPbI3) shows 20% improvement in external quantum efficiency (in visible range), compared to the cell made of single CsPbI3 or FAPbI3 layer. Moreover, the degradation analysis shows that increasing the mid-gap defect density (in both layers) up to 1015 cm−3 was detrimental to device performance.

AB - Very recently, perovskite solar cells (PSCs) have been proposed with both new device structure and materials to replace the conventional Methyl Ammonium-based structures in order to develop cells with higher operational stability. All-perovskite solar cells are the most emerging class of organic-inorganic PSCs which combine the photogeneration and absorption capability of two different perovskite materials to ensure both photo conversion performance and device operational stability. This simulation work aims to develop a systematic investigation of an all-perovskite solar cell structure made of CsPbI3/FAPbI3 heterojunctions using wxAMPS-1D platform supported with Density Functional Theory (DFT) simulations to analyze the band structure of both CsPbI3 and FAPbI3 materials. The quantum efficiency, device characteristics, and degradation trend have been optimized against the thickness of perovskite layers. The optimum thicknesses are obtained to be 200 nm for CsPbI3 layer at an assumed thickness range of∼300 nm for FAPbI3 as stated in different literature, 30 nm for TiO2 electron transporting layer, and 80 nm for Spiro-OMeTAD hole transporting layer. The optimized CsPbI3/FAPbI3 bilayer all-perovskite solar cell results in 19.94% efficiency (PCE), short-circuit current density (Jsc = 24.5 mA/cm2), and open circuit voltage (Voc = 1.1 V), and a fill factor (FF) = 74%. The bilayer structure (CsPbI3/FAPbI3) shows 20% improvement in external quantum efficiency (in visible range), compared to the cell made of single CsPbI3 or FAPbI3 layer. Moreover, the degradation analysis shows that increasing the mid-gap defect density (in both layers) up to 1015 cm−3 was detrimental to device performance.

KW - CsPbI

KW - FAPbI

KW - Perovskite

KW - Simulation

KW - Solar cells

KW - wxAMPS-1D

UR - http://www.scopus.com/inward/record.url?scp=85139049141&partnerID=8YFLogxK

U2 - 10.1016/j.solmat.2022.112026

DO - 10.1016/j.solmat.2022.112026

M3 - Article

AN - SCOPUS:85139049141

SN - 0927-0248

VL - 248

SP - 1

EP - 11

JO - Solar Energy Materials and Solar Cells

JF - Solar Energy Materials and Solar Cells

M1 - 112026

ER -

Hajjiah A, Gamal M, Kandas I, Gorji NE, Shehata N. DFT and AMPS-1D simulation analysis of all-perovskite solar cells based on CsPbI3/FAPbI3 bilayer structure. Solar Energy Materials and Solar Cells. 2022 Dec 1;248:1-11. 112026. Epub 2022 Sept 29. doi: 10.1016/j.solmat.2022.112026