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

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 NbSe 2 is a vdW layeredmaterial, first-principles calculations reveal that the bond strength at a CdTe-NbSe 2 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 NbSe 2 states, which is a necessary condition to activate the Cd for enhanced binding with Se.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1]
  1. Rensselaer Polytechnic Institute, Troy, NY (United States)
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 6; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Rensselaer Polytechnic Inst., Troy, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1408769
Alternate Identifier(s):
OSTI ID: 1408797

Xie, Weiyu, Lu, Toh -Ming, Wang, Gwo -Ching, Bhat, Ishwara, and Zhang, Shengbai. Enhanced van der Waals epitaxy via electron transfer enabled interfacial dative bond formation. United States: N. p., Web. doi:10.1103/PhysRevMaterials.1.063402.
Xie, Weiyu, Lu, Toh -Ming, Wang, Gwo -Ching, Bhat, Ishwara, & Zhang, Shengbai. Enhanced van der Waals epitaxy via electron transfer enabled interfacial dative bond formation. United States. doi:10.1103/PhysRevMaterials.1.063402.
Xie, Weiyu, Lu, Toh -Ming, Wang, Gwo -Ching, Bhat, Ishwara, and Zhang, Shengbai. 2017. "Enhanced van der Waals epitaxy via electron transfer enabled interfacial dative bond formation". United States. doi:10.1103/PhysRevMaterials.1.063402.
@article{osti_1408769,
title = {Enhanced van der Waals epitaxy via electron transfer enabled interfacial dative bond formation},
author = {Xie, Weiyu and Lu, Toh -Ming and Wang, Gwo -Ching and Bhat, Ishwara and Zhang, Shengbai},
abstractNote = {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.},
doi = {10.1103/PhysRevMaterials.1.063402},
journal = {Physical Review Materials},
number = 6,
volume = 1,
place = {United States},
year = {2017},
month = {11}
}

Works referenced in this record:

Van der Waals heterostructures
journal, July 2013
  • Geim, A. K.; Grigorieva, I. V.
  • Nature, Vol. 499, Issue 7459, p. 419-425
  • DOI: 10.1038/nature12385