Modelling Insights of Sb2(S,Se)3 Solar Cells Using Triazatruxene Hole Transport Layers

Valentina Sneha George; Aruna Devi Rasu Chettiar; Saravanan Rajendran; Hichem Bencherif; P. Sasikumar; Latha Marasamy

doi:10.1002/adts.202500487

Modelling Insights of Sb₂(S,Se)₃ Solar Cells Using Triazatruxene Hole Transport Layers

Valentina Sneha George
, Aruna Devi Rasu Chettiar
, Saravanan Rajendran
, Hichem Bencherif
, P. Sasikumar
, Latha Marasamy

Department of Mechanical Engineering

Universidad Autonoma Queretaro
HNS-RE2SD
Saveetha Institute of Medical and Technical Sciences (Deemed to be University)

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

2 Scopus citations

Abstract

Sb₂(S,Se)₃ is a promising thin-film solar absorber with a tunable bandgap (1.3–1.7 eV) and earth-abundant composition, yet its maximum reported efficiency (10.75%) in FTO/CdS/Sb₂(S,Se)₃/Spiro-OMeTAD/Au remains below the Shockley-Queisser limit. Moreover, the high cost of Spiro-OMeTAD as an HTL limits commercialization. Herein cost-effective triazatruxene-based HTLs (CI-B2, CI-B3, TAT-H, TAT-TY1, TAT-TY2) are introduced for the first time in Sb₂(S,Se)₃ solar cells and optimize device performance using SCAPS-1D. After replicating the experimental efficiency, optimization of HTL, ETL, and absorber parameters results in V_OC (≈1 V), J_SC >30 mA cm⁻²), and FF (72–74%). Overall, efficiencies of 22.97%, 23.09%, 22.47%, 21.08%, 23.24%, and 23.11% are achieved for Spiro-OMeTAD, CI-B2, CI-B3, TAT-H, TAT-TY1, and TAT-TY2, respectively, owing to the reduced V_OC loss (≈0.4 V), enhanced QE (>70%), reduced recombination (by a factor of 3 × 10¹⁸ cm⁻³s⁻¹), and stronger electric fields, positioning triazatruxene-based HTLs as a cost-effective alternative to Spiro-OMeTAD, significantly boosting Sb₂(S,Se)₃ solar cell performance.

Original language	English
Article number	e00487
Journal	Advanced Theory and Simulations
Volume	8
Issue number	10
DOIs	https://doi.org/10.1002/adts.202500487
State	Published - Oct 2025

Keywords

alternative HTLs
charge carrier dynamics
device optimization
recombination resistance
thin-film photovoltaics

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10.1002/adts.202500487

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title = "Modelling Insights of Sb2(S,Se)3 Solar Cells Using Triazatruxene Hole Transport Layers",

abstract = "Sb2(S,Se)3 is a promising thin-film solar absorber with a tunable bandgap (1.3–1.7 eV) and earth-abundant composition, yet its maximum reported efficiency (10.75\%) in FTO/CdS/Sb2(S,Se)3/Spiro-OMeTAD/Au remains below the Shockley-Queisser limit. Moreover, the high cost of Spiro-OMeTAD as an HTL limits commercialization. Herein cost-effective triazatruxene-based HTLs (CI-B2, CI-B3, TAT-H, TAT-TY1, TAT-TY2) are introduced for the first time in Sb2(S,Se)3 solar cells and optimize device performance using SCAPS-1D. After replicating the experimental efficiency, optimization of HTL, ETL, and absorber parameters results in VOC (≈1 V), JSC >30 mA cm−2), and FF (72–74\%). Overall, efficiencies of 22.97\%, 23.09\%, 22.47\%, 21.08\%, 23.24\%, and 23.11\% are achieved for Spiro-OMeTAD, CI-B2, CI-B3, TAT-H, TAT-TY1, and TAT-TY2, respectively, owing to the reduced VOC loss (≈0.4 V), enhanced QE (>70\%), reduced recombination (by a factor of 3 × 1018 cm−3s−1), and stronger electric fields, positioning triazatruxene-based HTLs as a cost-effective alternative to Spiro-OMeTAD, significantly boosting Sb2(S,Se)3 solar cell performance.",

keywords = "alternative HTLs, charge carrier dynamics, device optimization, recombination resistance, thin-film photovoltaics",

author = "George, \{Valentina Sneha\} and \{Rasu Chettiar\}, \{Aruna Devi\} and Saravanan Rajendran and Hichem Bencherif and P. Sasikumar and Latha Marasamy",

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T1 - Modelling Insights of Sb2(S,Se)3 Solar Cells Using Triazatruxene Hole Transport Layers

AU - George, Valentina Sneha

AU - Rasu Chettiar, Aruna Devi

AU - Rajendran, Saravanan

AU - Bencherif, Hichem

AU - Sasikumar, P.

AU - Marasamy, Latha

PY - 2025/10

Y1 - 2025/10

N2 - Sb2(S,Se)3 is a promising thin-film solar absorber with a tunable bandgap (1.3–1.7 eV) and earth-abundant composition, yet its maximum reported efficiency (10.75%) in FTO/CdS/Sb2(S,Se)3/Spiro-OMeTAD/Au remains below the Shockley-Queisser limit. Moreover, the high cost of Spiro-OMeTAD as an HTL limits commercialization. Herein cost-effective triazatruxene-based HTLs (CI-B2, CI-B3, TAT-H, TAT-TY1, TAT-TY2) are introduced for the first time in Sb2(S,Se)3 solar cells and optimize device performance using SCAPS-1D. After replicating the experimental efficiency, optimization of HTL, ETL, and absorber parameters results in VOC (≈1 V), JSC >30 mA cm−2), and FF (72–74%). Overall, efficiencies of 22.97%, 23.09%, 22.47%, 21.08%, 23.24%, and 23.11% are achieved for Spiro-OMeTAD, CI-B2, CI-B3, TAT-H, TAT-TY1, and TAT-TY2, respectively, owing to the reduced VOC loss (≈0.4 V), enhanced QE (>70%), reduced recombination (by a factor of 3 × 1018 cm−3s−1), and stronger electric fields, positioning triazatruxene-based HTLs as a cost-effective alternative to Spiro-OMeTAD, significantly boosting Sb2(S,Se)3 solar cell performance.

AB - Sb2(S,Se)3 is a promising thin-film solar absorber with a tunable bandgap (1.3–1.7 eV) and earth-abundant composition, yet its maximum reported efficiency (10.75%) in FTO/CdS/Sb2(S,Se)3/Spiro-OMeTAD/Au remains below the Shockley-Queisser limit. Moreover, the high cost of Spiro-OMeTAD as an HTL limits commercialization. Herein cost-effective triazatruxene-based HTLs (CI-B2, CI-B3, TAT-H, TAT-TY1, TAT-TY2) are introduced for the first time in Sb2(S,Se)3 solar cells and optimize device performance using SCAPS-1D. After replicating the experimental efficiency, optimization of HTL, ETL, and absorber parameters results in VOC (≈1 V), JSC >30 mA cm−2), and FF (72–74%). Overall, efficiencies of 22.97%, 23.09%, 22.47%, 21.08%, 23.24%, and 23.11% are achieved for Spiro-OMeTAD, CI-B2, CI-B3, TAT-H, TAT-TY1, and TAT-TY2, respectively, owing to the reduced VOC loss (≈0.4 V), enhanced QE (>70%), reduced recombination (by a factor of 3 × 1018 cm−3s−1), and stronger electric fields, positioning triazatruxene-based HTLs as a cost-effective alternative to Spiro-OMeTAD, significantly boosting Sb2(S,Se)3 solar cell performance.

KW - alternative HTLs

KW - charge carrier dynamics

KW - device optimization

KW - recombination resistance

KW - thin-film photovoltaics

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DO - 10.1002/adts.202500487

M3 - Article

AN - SCOPUS:105007731289

SN - 2513-0390

VL - 8

JO - Advanced Theory and Simulations

JF - Advanced Theory and Simulations

IS - 10

M1 - e00487

ER -

Modelling Insights of Sb₂(S,Se)₃ Solar Cells Using Triazatruxene Hole Transport Layers

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