Scholarlink

<p>The objective of this research is to investigate the mechanical, structural, thermoelectric, and optoelectronic features of novel Ga<sub>2</sub>PtX<sub>6</sub> (X = Br and I) double perovskite in order to determine prospective applications in solar energy production systems. The perovskites features have been estimated through first-principles computations depending on widely used Density Functional Theory and Tb-mBJ potential comprised in the WEIN2k package. According to the findings of TDOS and band structure, the energy indirect bandgaps of Ga<sub>2</sub>PtBr<sub>6</sub> and Ga<sub>2</sub>PtI<sub>6</sub> are found to be 1.88&#xa0;eV and 0.84&#xa0;eV, respectively. The estimated quantities of formation energy and Goldsmith’s tolerance factor demonstrate that the studied perovskites are thermodynamically and structurally stable. According to Pugh and Poisson ratio values, both examined compounds are ductile in nature. In terms of optical behavior, Ga<sub>2</sub>PtI<sub>6</sub> exhibits the greatest absorption of the electromagnetic spectrum and dielectric function value in the visible and ultraviolet bands (101–523&#xa0;nm), and for Ga<sub>2</sub>PtBr<sub>6</sub> (106–397&#xa0;nm) making it an attractive choice for optoelectronic and solar cell applications. The transport characteristics of the examined compounds were computed against chemical potential and temperature using the BoltzTrap algorithm. The transport properties suggest that Ga<sub>2</sub>PtI<sub>6</sub> is the ideal material for use in thermoelectric devices because of its greater figure of merit, power factor, and electrical conductivity. Our findings show that Ga<sub>2</sub>PtI<sub>6</sub> is the most promising choice for an absorptive layer in solar cells and thermoelectric device applications.</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

Role of Anion Variation in Physical Properties of Novel Vacancy Ordered Ga2PtX6 (X = Br and I) for Solar Cell and Thermoelectric Applications

  • 期刊论文

  • 发表日期：

    2025年2月17日

查看全文
  • Abrar Nazir,
  • Ejaz Ahmad Khera,
  • Mumtaz Manzoor,
  • Sadaf Sahid,
  • Ramesh Sharma,
  • Rajwali Khan,
  • Nargiza Kamolova,
  • Taoufik Saidani

摘要

The objective of this research is to investigate the mechanical, structural, thermoelectric, and optoelectronic features of novel Ga2PtX6 (X = Br and I) double perovskite in order to determine prospective applications in solar energy production systems. The perovskites features have been estimated through first-principles computations depending on widely used Density Functional Theory and Tb-mBJ potential comprised in the WEIN2k package. According to the findings of TDOS and band structure, the energy indirect bandgaps of Ga2PtBr6 and Ga2PtI6 are found to be 1.88 eV and 0.84 eV, respectively. The estimated quantities of formation energy and Goldsmith’s tolerance factor demonstrate that the studied perovskites are thermodynamically and structurally stable. According to Pugh and Poisson ratio values, both examined compounds are ductile in nature. In terms of optical behavior, Ga2PtI6 exhibits the greatest absorption of the electromagnetic spectrum and dielectric function value in the visible and ultraviolet bands (101–523 nm), and for Ga2PtBr6 (106–397 nm) making it an attractive choice for optoelectronic and solar cell applications. The transport characteristics of the examined compounds were computed against chemical potential and temperature using the BoltzTrap algorithm. The transport properties suggest that Ga2PtI6 is the ideal material for use in thermoelectric devices because of its greater figure of merit, power factor, and electrical conductivity. Our findings show that Ga2PtI6 is the most promising choice for an absorptive layer in solar cells and thermoelectric device applications.