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首页> 外文期刊>Journal of Materials Chemistry, A. Materials for energy and sustainability >Determining the most promising anchors for CuSCN: ab initio insights towards p-type DSSCs
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Determining the most promising anchors for CuSCN: ab initio insights towards p-type DSSCs

机译：确定CuSCN的最有希望的锚点：从头开始对p型DSSC的见解

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摘要

Although copper thiocyanate (CuSCN) shows potential as a substrate for p-type dye sensitised solar cells, its interaction with organic anchoring groups remains largely unexplored. In this ab initio study, we provide atomistic insight into how CuSCN surfaces interact with a series of nitrogen-based (pyridine, aniline, phenanthroline, benzenediamine) and sulfur-based (thiophenol, thiophenoxide, thiocatechol) anchoring groups. We profile several low-index surfaces, including both polar and nonpolar cleavages, to determine their stabilities and electronic structures. In screening these surfaces for the most favourable adsorption modes and binding sites for organic anchors, we found that adsorption is chiefly driven by the propensity of surface copper atoms to restore a tetrahedronal coordination environment. We show that the majority of the tested anchors, even the bidentate structures, exhibit low binding energies on CuSCN, which illustrates how chemical intuition may be misleading for identifying the ideal anchors on the basis of nucleophilicity and denticity alone. By pinpointing the causes of modest adsorption energies, we present hints as to how adsorption strength and alignment of the organic-inorganic states can be improved on CuSCN.
机译：尽管硫氰酸铜（CuSCN）有望作为p型染料敏化太阳能电池的底物，但其与有机锚固基团的相互作用仍未开发。在此从头开始的研究中，我们提供有关CuSCN表面如何与一系列氮基（吡啶，苯胺，菲咯啉，苯二胺）和硫基（硫代苯酚，噻吩氧化物，硫代邻苯二酚）锚定基团相互作用的原子见解。我们剖析了几个低折射率表面，包括极性和非极性分裂，以确定它们的稳定性和电子结构。在筛选这些表面的有机锚的最有利吸附方式和结合位点时，我们发现吸附主要是由表面铜原子恢复四面体配位环境的倾向驱动的。我们表明，大多数测试的锚，甚至双齿结构，在CuSCN上均表现出较低的结合能，这说明化学直觉如何可能会误导仅基于亲核性和齿状度来鉴定理想锚。通过查明产生适度吸附能的原因，我们提出了有关如何在CuSCN上提高吸附强度和有机无机态排列的提示。

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