Scholarlink

<p>This work presents a new perovskite material that is intended to improve energy harvesting. Its structural stability, high efficiency potential, lead-free perovskite, and adjustable features are shown by first principles calculations, which represents a major improvement over the current systems. The optimal lattice constants for each compound is computed as 5.23 Å for BaCuBr<sub>3</sub> and 5.63 Å for BaCuI<sub>3</sub>. All computations were carried out with the help of an ultra-soft pseudopotential. The total density of states (TDOS) and partial density of states (PDOS) were examined. The HSE06 functional was used to further refine and more precisely establish the electrical band structure. The semiconducting nature of BaCuBr<sub>3</sub> was confirmed by the band gap measurements, which were 0.28&#xa0;eV with GGA-PBE and 0.81&#xa0;eV with HSE06. On the other hand, BaCuI<sub>3</sub> showed metallic behavior with a 0-eV band gap with both PBE and HSE06. Elastic properties were also calculated using the same code. The bulk modulus, shear modulus, Young’s modulus, anisotropic ratio, Poisson’s ratio, Cauchy pressure and Kleinman parameters are all calculated using the derived elastic constants. Elastic parameter calculations indicate that the fascinating halide-perovskites show little anisotropy, scratch resistance, mechanical stability, and are ductile. The many optical characteristics including reflectivity, refractive index, extinction coefficient, absorption coefficient, dielectric function and optical conductivity are examined based on incident photon energy. BaCuBr<sub>3</sub> and BaCuI<sub>3</sub> absorb the most of light between infrared and UV of the electromagnetic spectrum.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Structural, Mechanical, Anisotropy, Electronic and Optical Insights into BaCuX3 (X = Br, I) Perovskites for Next-Generation Photovoltaics

  • 期刊论文

  • 发表日期：

    2025年4月30日

查看全文
  • Ishfaq Shah,
  • Ahmad Junaid,
  • U. Fawad,
  • Danish Rehman,
  • Zahoor Khan,
  • Shujaat Ali Khan,
  • Umer Zada,
  • Junaid Rehman,
  • Muneeb ur Rehman,
  • Shah Zeb Ullah

摘要

This work presents a new perovskite material that is intended to improve energy harvesting. Its structural stability, high efficiency potential, lead-free perovskite, and adjustable features are shown by first principles calculations, which represents a major improvement over the current systems. The optimal lattice constants for each compound is computed as 5.23 Å for BaCuBr3 and 5.63 Å for BaCuI3. All computations were carried out with the help of an ultra-soft pseudopotential. The total density of states (TDOS) and partial density of states (PDOS) were examined. The HSE06 functional was used to further refine and more precisely establish the electrical band structure. The semiconducting nature of BaCuBr3 was confirmed by the band gap measurements, which were 0.28 eV with GGA-PBE and 0.81 eV with HSE06. On the other hand, BaCuI3 showed metallic behavior with a 0-eV band gap with both PBE and HSE06. Elastic properties were also calculated using the same code. The bulk modulus, shear modulus, Young’s modulus, anisotropic ratio, Poisson’s ratio, Cauchy pressure and Kleinman parameters are all calculated using the derived elastic constants. Elastic parameter calculations indicate that the fascinating halide-perovskites show little anisotropy, scratch resistance, mechanical stability, and are ductile. The many optical characteristics including reflectivity, refractive index, extinction coefficient, absorption coefficient, dielectric function and optical conductivity are examined based on incident photon energy. BaCuBr3 and BaCuI3 absorb the most of light between infrared and UV of the electromagnetic spectrum.