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

Foster, Michael E.; Sohlberg, Karl; Spataru, Dan Catalin; Allendorf, Mark D.

doi:10.1021/acs.jpcc.6b05746

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

Journal Article · Sun Jun 19 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b05746· OSTI ID:1252693

Foster, Michael E. ^[1]; Sohlberg, Karl ^[2]; Spataru, Dan Catalin ^[1]; Allendorf, Mark D. ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Drexel Univ., Philadelphia, PA (United States)

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.

View Accepted Manuscript (DOE)

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

Alternate ID(s):: OSTI ID: 1394893

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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