结构,电子,光学和热力学属性AlAuO2和AlAu094Fe006O2化合物通过密度函数理论 (DFT) 仔细检查
Md Zuel Rana1, Md Rajib Munshi1,2, Md Al Masud3
1Department of Physics, European University of Bangladesh, Dhaka, 1216, Bangladesh.
Heliyon
|November 13, 2023
概括
密度函数理论 (DFT) 模拟探索了AlAuO2和Fe-doped AlAuO2.2. 在AlAuO2中化Fe会产生一种带零间隙材料,具有光催化和生产的潜力.
科学领域:
- 计算材料科学 计算材料科学
- 固态物理 固态物理
- 光催化作用的光催化
背景情况:
- 研究用于能源应用的新材料至关重要.
- 了解金属氧化物的电子和光学特性是其应用的关键.
- 金氧化物 (AlAuO2) 和其化变体是光催化物的潜在候选者.
研究的目的:
- 通过使用DFT来研究AlAuO2和Al{0.94) Fe{0.06) O2的结构,电和光学特性.
- 评估这些材料对环境修复和生产的光催化潜力.
- 了解铁兴奋剂对电子带结构和AlAuO2.2的特性的影响.
主要方法:
- 使用密度函数理论 (DFT) 模拟.
- 使用各种交换相关函数 (PBE,RPBE,PBE sol,B3LYP) 来计算带隙.
- 分析了状态密度 (DOS),状态部分密度 (PDOS),穆利肯种群电荷和热物理参数.
主要成果:
- 根据DFT方法,AlAuO2的带隙在0.419到2.49 eV之间.
- 用6%的Fe (Al(0.94) Fe(0.06) O2合AlAuO2导致了零频段间隙材料.
- 计算的波段边缘表明AlAuO2具有适合的氧化还原潜力来降解污染物.
- 这两种材料都在紫外线可见光谱中显著吸收光线.
结论:
- 铁化将AlAuO2转化为零频段间隙半导体,增强其电子性能.
- AlAuO2对于光催化应用具有有利的特性,包括染料降解和水分为生产的水分.
- DFT模拟为这些材料的可持续能源和环境解决方案的潜力提供了宝贵的见解.
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