光伏器件中第V族元素二维材料-硅界面的载流子选择性与钝化
Carrier Selectivity and Passivation at the Group V elemental 2D Material--Si Interface of a PV Device
AI总结：
本研究通过第一性原理计算，评估了第V族元素二维材料与硅界面的载流子选择性与表面钝化特性，发现α-As和β-Bi分别最适合作为光伏器件中的钝化电子和空穴选择层。
摘要：
本研究调查了与第V族元素二维层和硅（Si）的光伏（PV）器件相关的界面特性。通过第一性原理计算，评估了砷烯、锑烯和铋烯单层的α和β同素异形体与Si(100)和Si(111)之间界面的表面钝化和载流子选择性。在所研究的各种界面构型中，发现所有基于Si(111)的板层以及仅少数基于Si(100)的板层是稳定的。Bader电荷分析表明，电荷从Si板层转移到二维层中的As，或从二维层中的Sb和Bi转移到Si板层，表明界面两侧原子间存在强烈的相互作用。在特定电荷（电子或空穴）选择层的各种构型内进行比较时，Si板层的结构畸变在α-As/Si和β-Bi/Si中最低。这转化为当与α-砷烯和β-铋烯集成时，Si板层在带隙中产生的表面态密度（DOS）较低，意味着更好的表面钝化。总而言之，我们的分析表明α-As是钝化电子选择层的最佳候选者，而β-Bi可以成为钝化空穴选择层的有前途的候选者。
英文摘要：
This study investigates the interfacial characteristics relevant to photovoltaic (PV) devices of the Group--V elemental 2D layers with Si. The surface passivation and carrier selectivity of the interface between $α$ and $β$ allotropes of arsenene, antimonene, and bismuthene monolayers with Si (100) and Si(111) were estimated \emph{via} first--principles calculations. Amongst the various interface configurations studied, all of the Si(111)--based slabs and only a couple of the Si(100)--based slabs are found to be stable. Bader charge analysis reveals that charge transfer from/to the Si slab to (As)/from (Sb and Bi) in the 2D layer occurs, indicating a strong interaction between atoms across the interface. Comparing within the various configurations of a particular charge (electron or hole) selective layer, the structural distortion of the Si slab is the lowest for $α$--As/Si and $β$-Bi/Si. This translates as a lower surface density of states (DOS) in the band gap arising out of the Si slab when integrated with $α$--arsenene and $β$--bismuthene, implying better surface passivation. All-in-all, our analysis suggests $α$-As as the best candidate for a passivating electron selective layer, while $β$-Bi can be a promising candidate for a passivating hole selective layer.
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