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Designing All-Inorganic EuO-Sensitized TiO2 Solar Cell from 4f-3d Composite Bandgap Structure
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-08-11 , DOI: 10.1002/adts.202100235
Qian Wang 1 , Wenxuan Zhu 1 , Feng Pan 1 , Cheng Song 1
Affiliation  

TiO2 dye-sensitized solar cells (DSSCs) have blazed a new trail out of traditional silicon-based photovoltaics. However, extensive applications of DSSCs are limited by the use of organic photosensitizers and liquid electrolytes, which raises strict requirements on dye synthesis and cell encapsulation. Considering the electron-donating tendency and optical activity of Eu2+, EuO semiconductor is chosen as inorganic substitution of organic dyes based on Eu2+↔Eu3+ redox transition. Through first-principle calculations, 4f-3d composite bandgap is found in TiO2/EuO heterostructure, reducing the bandgap of pure TiO2 from 3.2 to 0.99 eV. This energy corresponds to near-infrared photon and thus covers the whole range of visible light, which will significantly enhance the light-absorption efficiency of TiO2. Similar electronic feature also appears in ATiO3 (A = Sr, Ba)/EuO interfaces. The bandgap value is critically dependent on bonding type and geometry structure of TiO6 octahedra at the interface. On this basis, all-inorganic EuO-sensitized TiO2 solar cell is theoretically designed, where EuO serves as photosensitizer to replace dye molecules and inject electrons into TiO2 anode under light excitation. This finding not only provides prospect for all-inorganic DSSCs, but also sheds light on high-efficiency TiO2-based photocatalysis and EuO-relevant spintronics with rich interfacial physics.

中文翻译:

从 4f-3d 复合带隙结构设计全无机 EuO 敏化 TiO2 太阳能电池

TiO 2染料敏化太阳能电池(DSSC)在传统的硅基光伏电池中开辟了一条新路。然而,DSSCs的广泛应用受到有机光敏剂和液体电解质的限制,这对染料合成和细胞封装提出了严格的要求。考虑到Eu 2+的给电子倾向和光学活性,基于Eu 2+ ↔Eu 3+氧化还原跃迁,选择EuO半导体作为有机染料的无机取代物。通过第一性原理计算,在TiO 2 /EuO异质结构中发现了4f-3d复合带隙,降低了纯TiO 2的带隙从 3.2 到 0.99 eV。该能量对应于近红外光子,因此覆盖了整个可见光范围,这将显着提高TiO 2的光吸收效率。类似的电子特征也出现在A TiO 3 ( A = Sr, Ba)/EuO 界面中。带隙值严重依赖于界面处TiO 6八面体的键合类型和几何结构。在此基础上,理论上设计了全无机EuO敏化TiO 2太阳能电池,其中EuO作为光敏剂替代染料分子并将电子注入TiO 2 中光激发下的阳极。这一发现不仅为全无机 DSSCs 提供了前景,而且为具有丰富界面物理的高效 TiO 2基光催化和 EuO 相关自旋电子学提供了启示。
更新日期:2021-09-07
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