Abstract The photocatalytic performance of CdS can be improved by pairing it with graphene, and new CdS/graphene nanoarchitectures offer the potential to optimize this enhancement. In this work, we explore the interfacial properties of CdS(0001)/graphene and a novel CdS/graphene bilayer using density functional theory (DFT), and examine whether doping with B and N can strengthen interfacial adhesion. We first determine an appropriate DFT method for bulk CdS and graphene, and study the properties of the isolated components. The CdS/graphene bilayer is then optimized and found to exhibit high interplanar distances and low adhesion energies, which are indicative of interfacial adhesion via dispersion. Doping the graphene layer with B and N does not significantly modify the strength of adhesion, but doping does enable modulation of the band edge and Fermi level alignments, which affect the driving force for photoexcited charge transfer. The CdS(0001)/graphene interface is also optimized and found to be similarly adhered via dispersion interactions. Here, doping with B considerably strengthens adhesion in the interface, due to chemical interactions between B and a surface Cd atom, while doping with N had no effect.

中文翻译：

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纯和掺杂 CdS/石墨烯复合材料的界面特性：CdS(0001)/石墨烯和 CdS/石墨烯双层

摘要 CdS 的光催化性能可以通过将其与石墨烯配对来提高，而新的 CdS/石墨烯纳米结构提供了优化这种增强的潜力。在这项工作中，我们使用密度泛函理论 (DFT) 探索了 CdS(0001)/石墨烯和新型 CdS/石墨烯双层的界面特性，并研究了掺杂 B 和 N 是否可以增强界面粘附。我们首先为体 CdS 和石墨烯确定合适的 DFT 方法，并研究分离组件的特性。然后对 CdS/石墨烯双层进行优化，发现其表现出高的面间距和低的粘附能，这表明通过分散的界面粘附。用 B 和 N 掺杂石墨烯层不会显着改变粘合强度，但是掺杂确实可以调节带边和费米能级排列，这会影响光激发电荷转移的驱动力。CdS(0001)/石墨烯界面也经过优化，发现通过分散相互作用类似地粘附。在这里，由于 B 和表面 Cd 原子之间的化学相互作用，B 的掺杂大大增强了界面中的附着力，而 N 的掺杂没有影响。