替代金属杂质对TiO2的光学吸收特性的影响
Eduardo Cisternas1, Rodrigo Aguilera-Del-Toro2, Faustino Aguilera-Granja3,4
1Departamento de Ciencias Físicas, Universidad de La Frontera, Casilla 54-D, Temuco 4811230, Chile.
Nanomaterials (Basel, Switzerland)
|July 26, 2024
概括
二氧化 (TiO2) 可以通过各种金属杂质进行修改,以增强其吸光性能. 计算显示TiO2中的Ni和Ag杂质有望通过捕获更多太阳辐射来提高太阳能电池效率.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 固态物理 固态物理
背景情况:
- 二氧化 (TiO2) 是一种半导体,在可见光和近红外光中具有透明度.
- 用替代杂质合TiO2可以改变其电子和光学性能.
研究的目的:
- 调查八种不同的替代杂质 (Fe,Ni,Co,Pd,Pt,Cu,Ag,Au) 对鲁TiO2的电子和光学性能的影响.
- 评估这些合TiO2材料在太阳能电池应用中的潜力.
主要方法:
- 密度函数理论 (DFT) 使用一般化梯度近似加U (GGA+U) 方法进行计算.
- 在所有计算中使用了量子埃斯普雷索软件包.
- 在有限大小的细胞中分析了带结构,能量差距和吸收光谱.
主要成果:
- 所有八种替代杂质都在原始的TiO2带间隙内引入电子水平.
- 杂的TiO2系统在电磁频谱的可见和近红外区域呈现吸收.
- (Ni) 和银 (Ag) 杂质显示出最有前途的光学特性,用于捕获太阳能.
结论:
- 用过渡金属和贵金属替代TiO2的兴奋剂有效地改变了其电子和光学特性.
- 在带隙内引入杂质水平提高了光吸收能力.
- 和Ag合的TiO2对提高太阳能电池性能具有显著的潜力.
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