通过电子转移使能的界面配价键形成增强的范德华外延
Enhanced van der Waals epitaxy via electron transfer-enabled interfacial dative bond formation
摘要：
半导体在层状vdW衬底上的增强范德华（vdW）外延被认为是配价键的形成。例如，尽管NbSe 2是vdW层状材料，但第一性原理计算揭示，在CdTe-NbSe 2界面处的键强度是在CdTe-graphene界面处的vdW相互作用的键强度的五倍。这里的非常规化学是通过有效的净电子转移，从Cd悬挂键状态在CdTe表面的金属非键NbSe 2状态，这是一个必要的条件，以激活镉增强与硒的结合。
英文摘要：
Enhanced van der Waals (vdW) epitaxy of semiconductors on layered vdW substrate is identified as the formation of dative bonds. For example, despite that NbSe2 is a vdW layered material, first-principles calculations reveal that the bond strength at CdTe-NbSe2 interface is five times as large as that of vdW interaction at CdTe-graphene interface. The unconventional chemistry here is enabled by an effective net electron transfer from Cd dangling-bond states at CdTe surface to metallic non-bonding NbSe2 states, which is a necessary condition to activate the Cd for enhanced binding with Se.
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