Scholarlink

<p>Density functional theory (DFT) approach is used to evaluate physical properties of halide double perovskites (HDPs) A<sub>2</sub>GaInBr<sub>6</sub> (A = Li, Na, K). The evaluated results show that these materials exhibited structural stability confirmed by optimized lattice parameters (12.13, 11.22 and 11.30 Å), negative formation energies (− 3.01, − 2.83 and − 2.95&#xa0;eV), and tolerance factors within the stable range (0.83, 0.89 and 0.95) for HDPs A<sub>2</sub>GaInBr<sub>6</sub> (A = Li, Na, K) respectively. The band gaps calculated using the GGA-PBE method are as 2.08&#xa0;eV, 1.26&#xa0;eV, and 1.36&#xa0;eV and for comparative analysis as well as to enhance them have the hybrid functional HSE06 was also employed yielding the electronic band gaps as 2.84&#xa0;eV, 1.83&#xa0;eV, and 1.84&#xa0;eV for A<sub>2</sub>GaInBr<sub>6</sub> (A = Li, Na, K), respectively. The calculated band gaps are having indirect nature and fall within suitable ranges, found consistent with density of states (DOS) analysis. The calculated optical parameters are viable in the visible and ultraviolet region for the usage of these materials in optoelectronics. Mechanical behavior is determined through the analysis of elastic constants and the materials are found stable, ductile and anisotropic in nature. High bulk modulus of Li<sub>2</sub>GaInBr<sub>6</sub> indicates its hardness while lower young’s modulus of Na<sub>2</sub>GaInBr<sub>6</sub> and K<sub>2</sub>GaInBr<sub>6</sub> shows that these materials are ductile. The thermoelectric properties indicated that these materials possess good electrical conductivity, low thermal conductivity and large carrier concentration. The photocatalytic calculations showed that Li<sub>2</sub>GaInBr<sub>6</sub> is an excellent photocatalytic material due to its appropriate band gap edges alignments. It is envisaged that these investigated materials are very suitable for thermoelectric and optoelectronic 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

Exploring the Potential of Double Perovskites A2GaInBr6 (A = Li, Na, K) for Optoelectronic, Thermoelectric and Photocatalytic Applications

  • 期刊论文

  • 发表日期：

    2025年4月30日

查看全文
  • Arslan Ali,
  • M. Zafar,
  • S. S. A. Gillani,
  • M. S. Al-Buriahi,
  • Talal M. Althagafi,
  • M. Shakil

摘要

Density functional theory (DFT) approach is used to evaluate physical properties of halide double perovskites (HDPs) A2GaInBr6 (A = Li, Na, K). The evaluated results show that these materials exhibited structural stability confirmed by optimized lattice parameters (12.13, 11.22 and 11.30 Å), negative formation energies (− 3.01, − 2.83 and − 2.95 eV), and tolerance factors within the stable range (0.83, 0.89 and 0.95) for HDPs A2GaInBr6 (A = Li, Na, K) respectively. The band gaps calculated using the GGA-PBE method are as 2.08 eV, 1.26 eV, and 1.36 eV and for comparative analysis as well as to enhance them have the hybrid functional HSE06 was also employed yielding the electronic band gaps as 2.84 eV, 1.83 eV, and 1.84 eV for A2GaInBr6 (A = Li, Na, K), respectively. The calculated band gaps are having indirect nature and fall within suitable ranges, found consistent with density of states (DOS) analysis. The calculated optical parameters are viable in the visible and ultraviolet region for the usage of these materials in optoelectronics. Mechanical behavior is determined through the analysis of elastic constants and the materials are found stable, ductile and anisotropic in nature. High bulk modulus of Li2GaInBr6 indicates its hardness while lower young’s modulus of Na2GaInBr6 and K2GaInBr6 shows that these materials are ductile. The thermoelectric properties indicated that these materials possess good electrical conductivity, low thermal conductivity and large carrier concentration. The photocatalytic calculations showed that Li2GaInBr6 is an excellent photocatalytic material due to its appropriate band gap edges alignments. It is envisaged that these investigated materials are very suitable for thermoelectric and optoelectronic applications.