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Title: Metallic behavior in the graphene analogue Ni3(HITP)2 and a strategy to render the material a semiconductor.

Journal Article · · Journal of Physical Chemistry. C
 [1];  [2];  [1];  [1]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  2. Drexel Univ., Philadelphia, PA (United States)
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The metal organic framework material Ni3(2,3,6,7,10,11 - hexaiminotriphenylene)2, (Ni3(HITP)2) is composed of layers of extended conjugated planes analogous to graphene. We carried out Density functional theory (DFT) calculations to model the electronic structure of bulk and monolayer Ni3(HITP)2. The layered 3D material is metallic, similar to graphene. Our calculations predict that there is appreciable band dispersion not only in-plane, but perpendicular to the stacking planes as well, suggesting that, unlike graphene, the conductivity may be nearly isotropic. In contrast, a 2D monolayer of the material exhibits a band gap, consistent with previously published results. Insight obtained from studies of the evolution of the material from semiconducting to metallic as the material is transitioned from 2D to 3D suggests the possibility of modifying the material to render it semiconducting by changing the metal center and inserting spacer moieties between the layers. Furthermore, the DFT calculations predict that the modified material will be structurally stable and exhibit a band gap.

Research Organization:
Sandia National Laboratories (SNL-CA), Livermore, CA (United States)
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Program (EE-2A)
Grant/Contract Number:
AC04-94AL85000
OSTI ID:
1252693
Report Number(s):
SAND--2016-1018J; 619121
Journal Information:
Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 27 Vol. 120; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (10)

Origin of the Chemiresistive Response of Ultrathin Films of Conductive Metal–Organic Frameworks journal October 2018
Origin of the Chemiresistive Response of Ultrathin Films of Conductive Metal–Organic Frameworks journal November 2018
Electrically Conducting Nanocomposites of Carbon Nanotubes and Metal‐Organic Frameworks with Strong Interactions between the two Components journal July 2019
An updated roadmap for the integration of metal–organic frameworks with electronic devices and chemical sensors journal January 2017
Conductive two-dimensional metal–organic frameworks as multifunctional materials journal January 2018
Graphene-like metal–organic frameworks: morphology control, optimization of thin film electrical conductivity and fast sensing applications journal January 2018
Two-dimensional metal–organic framework nanosheets: synthesis and applications journal January 2018
Pressure-induced metallicity and piezoreductive transition of metal-centres in conductive 2-dimensional metal–organic frameworks journal January 2019
Origin of metallicity in 2D multilayer nickel bis(dithiolene) sheets journal June 2018
Graphene-like metal-organic frameworks: Morphology control, optimization of thin film electrical conductivity and fast sensing applications other January 2018

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