Quantum dots solar cells, QDSCs, are one of the candidates for being a reliable alternative to fossil fuels. However, the well-studied CdSe and CdTe-based QDSCs present a variety of issues for their use in consumer-goods applications. Silver sulfide, Ag₂S, is a promising material, but poor efficiency has been reported for QDSCs based on this compound. The potential influence of each component of QDSCs is critical and key for the development of more efficient devices based on Ag₂S. In this work, density functional theory calculations were performed to study the nature of the optoelectronic properties for an anatase-TiO₂(101) surface sensitized with different silver sulfide nanoclusters. We demonstrated how it is possible to deeply tune of its electronic properties by modifying the capping ligands and linkers to the surface. Finally, an analysis of the electron injection mechanism for this system is presented.

中文翻译：

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Ag ₂ S量子点敏化太阳能电池的第一原理：封端配体和连接基的影响

量子点太阳能电池（QDSC）是可靠替代化石燃料的候选材料之一。但是，经过深入研究的基于CdSe和CdTe的QDSC在消费品应用中的使用存在许多问题。硫化银Ag ₂ S是一种很有前途的材料，但是据报道，基于该化合物的QDSC的效率较差。QDSC的每个组件的潜在影响对于开发基于Ag ₂ S的更高效器件至关重要且至关重要。在这项工作中，进行了密度泛函理论计算，以研究锐钛矿型TiO ₂的光电性质。（101）用不同的硫化银纳米簇敏化的表面。我们展示了如何通过修饰封端配体和表面连接剂来深度调节其电子性能。最后，对该系统的电子注入机理进行了分析。