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<p>The hunt for innovative materials to transform photovoltaic technology becomes critical as the world needs more sustainable energy solutions. In the search for better materials for photovoltaic progress, we have explored the LaGaO<sub>3</sub> perovskite oxide under changing pressure using the GGA-PBE and GGA + U exchange–correlation methods. Under 0–100&#xa0;GPa pressure, this work fully explores the structural, X-ray diffraction, molecular dynamic simulation, electronic, optical, elastic, mechanical, phonon, and thermodynamic characteristics of LaGaO<sub>3</sub>. X-ray diffraction guarantees its phase stability; structural studies expose structural stability. Under 0–100&#xa0;GPa pressure, the electronic characteristics show that the bandgap of LaGaO<sub>3</sub> lowers from 3.266 to 2.603&#xa0;eV for GGA-PBE and from 3.169 to 2.688 for GGA + U. Optical characteristics show LaGaO<sub>3</sub>’s fit for devices designed for light harvesting. LaGaO<sub>3</sub> is mechanically stable and behaves like a ductile material at high applied pressure. Furthermore, thermodynamic characteristics, molecular dynamic simulations, and phonons are included to understand the dynamic stability of the material. Using the One-Dimensional Solar Cell Capacitance Simulator program, we have also proposed a CsGeI<sub>3</sub>-based solar cell in order to examine the photovoltaic performance. Our research suggests that LaGaO<sub>3</sub> could be used as an ETL to improve the functionality of photovoltaic due to its wide range bandgap which may enhance the transmittance of incoming sunlight. With stability and efficiency under several working situations, the results imply LaGaO<sub>3</sub> is a potential contender for next-generation solar cells.</p>

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Systematic computational investigation of pressure-driven innovations in the physical characteristics of LaGaO3 perovskite oxide for next-generation solar cells: a DFT and SCAPS-1D study

  • 期刊论文

  • 发表日期：

    2025年9月15日

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  • Muhammad Adnan Samhi,
  • Shafaat Hussain Mirza,
  • Muhammad Waqas Yousuf,
  • Salah Knani,
  • Amna Parveen

摘要

The hunt for innovative materials to transform photovoltaic technology becomes critical as the world needs more sustainable energy solutions. In the search for better materials for photovoltaic progress, we have explored the LaGaO3 perovskite oxide under changing pressure using the GGA-PBE and GGA + U exchange–correlation methods. Under 0–100 GPa pressure, this work fully explores the structural, X-ray diffraction, molecular dynamic simulation, electronic, optical, elastic, mechanical, phonon, and thermodynamic characteristics of LaGaO3. X-ray diffraction guarantees its phase stability; structural studies expose structural stability. Under 0–100 GPa pressure, the electronic characteristics show that the bandgap of LaGaO3 lowers from 3.266 to 2.603 eV for GGA-PBE and from 3.169 to 2.688 for GGA + U. Optical characteristics show LaGaO3’s fit for devices designed for light harvesting. LaGaO3 is mechanically stable and behaves like a ductile material at high applied pressure. Furthermore, thermodynamic characteristics, molecular dynamic simulations, and phonons are included to understand the dynamic stability of the material. Using the One-Dimensional Solar Cell Capacitance Simulator program, we have also proposed a CsGeI3-based solar cell in order to examine the photovoltaic performance. Our research suggests that LaGaO3 could be used as an ETL to improve the functionality of photovoltaic due to its wide range bandgap which may enhance the transmittance of incoming sunlight. With stability and efficiency under several working situations, the results imply LaGaO3 is a potential contender for next-generation solar cells.