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Enhancing the power conversion efficiency is crucial for achieving affordable photovoltaic systems. Tandem solar cells, which fuse wide-bandgap perovskite top cells with silicon bottom cells, are one of the most promising methods to improve the efficiency and utilization of the solar spectrum. Besides, a cheap and effective method of increasing the performance of small band gap solar technologies is to put wide band gap polycrystalline semiconductor on the top to form a tandem structure. Methylammonium lead halides (MALH) whose chemical formula is CH3NH3PbX3 (where X = Br, I, or Cl) have been extensively discussed as solar energy conversion materials due to their superior absorption of light. This paper explores the electronic structure and optical properties of MALH perovskite films tandem on silicon substrates through first-principles calculations that are based on Density Functional Theory (DFT). The calculated energy band structures and density of states (DOS) indicate that these tandem con-figurations exhibit a direct bandgap, which is tunable-approximately 1.64 eV for X = I, 2.43 eV for X = Br, 1.50 eV for X = Cl, and 1.12 eV for silicon. The results suggest that the tandem design strategy can effectively narrow the band gap, and thus improve the solar energy conversion efficiency. The authors’ statements are in agreement with older new experimental and theoretical literature, reiterating confidence in the tandem approach for the future market of photovoltaic technologies.

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First-Principles Study of the Electronic Structure and Optical Properties of CH3NH3PbX3 (X = I, Br, Cl) for Perovskite Silicon Tandem Solar Cell Applications

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  • 发表日期：

    2026年

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  • Fatima Oubihi,
  • El Hassan El Harouny,
  • Jamal El Khamkhami,
  • El Mahdi Assaid

摘要

Enhancing the power conversion efficiency is crucial for achieving affordable photovoltaic systems. Tandem solar cells, which fuse wide-bandgap perovskite top cells with silicon bottom cells, are one of the most promising methods to improve the efficiency and utilization of the solar spectrum. Besides, a cheap and effective method of increasing the performance of small band gap solar technologies is to put wide band gap polycrystalline semiconductor on the top to form a tandem structure. Methylammonium lead halides (MALH) whose chemical formula is CH3NH3PbX3 (where X = Br, I, or Cl) have been extensively discussed as solar energy conversion materials due to their superior absorption of light. This paper explores the electronic structure and optical properties of MALH perovskite films tandem on silicon substrates through first-principles calculations that are based on Density Functional Theory (DFT). The calculated energy band structures and density of states (DOS) indicate that these tandem con-figurations exhibit a direct bandgap, which is tunable-approximately 1.64 eV for X = I, 2.43 eV for X = Br, 1.50 eV for X = Cl, and 1.12 eV for silicon. The results suggest that the tandem design strategy can effectively narrow the band gap, and thus improve the solar energy conversion efficiency. The authors’ statements are in agreement with older new experimental and theoretical literature, reiterating confidence in the tandem approach for the future market of photovoltaic technologies.