Enhanced van der Waals epitaxy via electron transfer enabled interfacial dative bond formation

Xie, Weiyu; Lu, Toh -Ming; Wang, Gwo -Ching; Bhat, Ishwara; Zhang, Shengbai

doi:10.1103/PhysRevMaterials.1.063402

Enhanced van der Waals epitaxy via electron transfer enabled interfacial dative bond formation

Journal Article · Mon Nov 13 23:00:00 EST 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.063402· OSTI ID:1408769

Xie, Weiyu ^[1]; Lu, Toh -Ming ^[2]; Wang, Gwo -Ching ^[2]; Bhat, Ishwara ^[2]; Zhang, Shengbai ^[2]

Rensselaer Polytechnic Institute, Troy, NY (United States); Rensselaer Polytechnic Institute
Rensselaer Polytechnic Institute, Troy, NY (United States)

Enhanced van der Waals (vdW) epitaxy of semiconductors on a layered vdW substrate is identified as the formation of dative bonds. For example, despite that NbSe₂ is a vdW layeredmaterial, first-principles calculations reveal that the bond strength at a CdTe-NbSe₂ interface is five times as large as that of vdW interactions at a CdTe-graphene interface. Finally, the unconventional chemistry here is enabled by an effective net electron transfer from Cd dangling-bond states at a CdTe surface to metallic nonbonding NbSe₂ states, which is a necessary condition to activate the Cd for enhanced binding with Se.

View Accepted Manuscript (DOE)

Research Organization:: Rensselaer Polytechnic Institute, Troy, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1408769

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 6 Vol. 1; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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