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带结构工程,光学,运输和原始和合Nb₃O₇的光催化特性:一个系统的DFT研究

Wilayat Khan¹, Alishba Tariq¹, Sawera Durrani¹

¹Department of Physics, Bacha Khan University Charsadda KP Pakistan walayat76@gmail.com.

|January 27, 2025

概括

氧化 (Nb3O2(OH)) 作为光催化剂显示出有前途. 用 (Ta) 或 (Sb) 进行兴奋剂减少了其带间隙,并提高了用于太阳能电池应用的光学性能.

科学领域:

材料科学材料科学材料科学
计算化学计算化学
光催化作用的光催化

背景情况:

氧化 (Nb3O2(OH)) 是一种稳定,易于合成的光催化剂,具有有利的带位置.
现有的研究突出了它的潜力,需要对其特性和修改进行进一步的系统分析.

研究的目的:

使用计算方法系统地分析原始和杂的Nb3O7 (OH).
研究 (Ta) 和反 (Sb) 兴奋剂对结构,电子,光学和运输性能的影响.

主要方法:

密度函数理论 (DFT) 与电子属性的跨布拉哈修改的贝克-约翰逊近似 (TB-mBJ).
一般化梯度近似 (GGA) 用于结构优化.
旋转轨道 (SO) 合以考虑Ta和Sbd轨道; WIEN2k代码与OPTIC程序进行光学特性.

主要成果:

使用Ta/Sb的兴奋剂显著减少了Nb3O7 (OH) 的带间距,从1.7 eV降至1.266 eV (Ta) 和1.203 eV (Sb).
纯净和合Nb3O7(OH) 呈现出直接带间隙行为.
Ta/Sb 兴奋剂将光学属性转移到可见区域,增强电荷载体的移动性和电导率.

结论:

用Ta/Sb合的Nb3O7 (OH) 显示了带间隙的减少和可见光谱中光学吸收的改善.
这些修改表明,在光电化学太阳能电池中增强光催化活性和应用的巨大潜力.

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