skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.


Title: Rational Prediction of Single Metal Atom Supported on Two-Dimensional Metal Diborides for Electrocatalytic N 2 Reduction Reaction with Integrated Descriptor
Award ID(s):
1736093
PAR ID:
10213742
Author(s) / Creator(s):
; ; ; ; ;
Date Published:
Journal Name:
The Journal of Physical Chemistry Letters
Volume:
11
Issue:
13
ISSN:
1948-7185
Page Range / eLocation ID:
5241 to 5247
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. null (Ed.)
  2. null (Ed.)
  3. As the field of exfoliated van der Waals electronics grows to include complex heterostructures, the variety of available in-plane symmetries and geometries becomes increasingly valuable. In this work, we present an efficient chemical vapor transport synthesis of NbSe2I2 with the triclinic space group P1̅. This material contains Nb–Nb dimers and an in-plane crystallographic angle γ = 61.3°. We show that NbSe2I2 can be exfoliated down to few-layer and monolayer structures and use Raman spectroscopy to test the preservation of the crystal structure of exfoliated thin films. The crystal structure was verified by single-crystal and powder X-ray diffraction methods. Density functional theory calculations show triclinic NbSe2I2 to be a semiconductor with a band gap of around 1 eV, with similar band structure features for bulk and monolayer crystals. The physical properties of NbSe2I2 have been characterized by transport, thermal, optical, and magnetic measurements, demonstrating triclinic NbSe2I2 to be a diamagnetic semiconductor that does not exhibit any phase transformation below room temperature. 
    more » « less