Shen Kangqi, Saranya Govindarajan, Chen Mingyang
Beijing Computational Science Research Center Beijing 100193 China
Center for Green Innovation, School of Materials Science and Engineering, University of Science and Technology Beijing Beijing 100083 China
RSC Adv. 2022 Oct 13;12(45):29375-29384. doi: 10.1039/d2ra05116h. eCollection 2022 Oct 11.
Quantum dot sensitized solar cells have attracted much attention due to their high efficiency of photoelectric conversion and low manufacturing cost. In this study, a series of heterojunction structures with cubic (MA) chalcogenide quantum dots adsorbing on the (001) surface of TiO were investigated, in order to explore new quantum dot sensitizers for solar cell applications. Our study revealed that sulfide and selenide quantum dots are more suitable for solar energy harvesting, compared to their oxide counterparts, due to their smaller ionization potentials and smaller HOMO-LUMO (highest occupied molecular orbital-lowest unoccupied molecular orbital) gaps, but in general exhibit weaker adsorption on TiO. MAB and MAB quantum dots were designed in combination with the advantage of higher adsorption stability and photoelectric conversion capability. Our theoretical predictions for the structurally precise chalcogenide systems suggest a possible direction for the design of quantum-dot sensitized solar cells.
量子点敏化太阳能电池因其高光电转换效率和低制造成本而备受关注。在本研究中，研究了一系列立方（MA）硫族化物量子点吸附在TiO（001）表面的异质结结构，以探索用于太阳能电池应用的新型量子点敏化剂。我们的研究表明，与氧化物量子点相比，硫化物和硒化物量子点由于其较小的电离势和较小的HOMO-LUMO（最高占据分子轨道-最低未占据分子轨道）能隙，更适合于太阳能收集，但总体上在TiO上的吸附较弱。结合更高的吸附稳定性和光电转换能力的优势设计了MAB和MAB量子点。我们对结构精确的硫族化物系统的理论预测为量子点敏化太阳能电池的设计提供了一个可能的方向。
