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Title: Proposed modification of the graphene analogue Ni3(HITP)2 to yield a semiconducting material.


Abstract not provided.

Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S)
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 1932--7447; 647524
DOE Contract Number:
Resource Type:
Resource Relation:
Journal Volume: 120; Journal Issue: 27; Conference: Proposed for presentation at the 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds.
Country of Publication:
United States

Citation Formats

Foster, Michael E. Proposed modification of the graphene analogue Ni3(HITP)2 to yield a semiconducting material.. United States: N. p., 2016. Web. doi:10.1021/acs.jpcc.6b05746.
Foster, Michael E. Proposed modification of the graphene analogue Ni3(HITP)2 to yield a semiconducting material.. United States. doi:10.1021/acs.jpcc.6b05746.
Foster, Michael E. 2016. "Proposed modification of the graphene analogue Ni3(HITP)2 to yield a semiconducting material.". United States. doi:10.1021/acs.jpcc.6b05746.
title = {Proposed modification of the graphene analogue Ni3(HITP)2 to yield a semiconducting material.},
author = {Foster, Michael E.},
abstractNote = {Abstract not provided.},
doi = {10.1021/acs.jpcc.6b05746},
journal = {},
number = 27,
volume = 120,
place = {United States},
year = 2016,
month = 9

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  • The metal organic framework material Ni 3(2,3,6,7,10,11 - hexaiminotriphenylene) 2, (Ni 3(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 Ni 3(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.more » 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.« less
  • Reaction of 2,3,6,7,10,11-hexaaminotriphenylene with Ni 2+ in aqueous NH 3 solution under aerobic conditions produces Ni 3(HITP) 2 (HITP = 2,3,6,7,10,11-hexaiminotriphenylene), a new two-dimensional metal–organic framework (MOF). The new material can be isolated as a highly conductive black powder or dark blue-violet films. Two-probe and van der Pauw electrical measurements reveal bulk (pellet) and surface (film) conductivity values of 2 and 40 S·cm –1, respectively, both records for MOFs and among the best for any coordination polymer.
  • Here, Ni 3(2,3,6,7,10,11-hexaiminotriphenylene) 2 is a π-stacked layered metal–organic framework material with extended π-conjugation that is analogous to graphene. Published experimental results indicate that the material is semiconducting, but all theoretical studies to date predict the bulk material to be metallic. Given that previous experimental work was carried out on specimens containing complex nanocrystalline microstructures and the tendency for internal interfaces to introduce transport barriers, we apply DFT to investigate the influence of internal interface defects on the electronic structure of Ni 3(HITP) 2. The results show that interface defects can introduce a transport barrier by breaking the π-conjugation and/ormore » decreasing the dispersion of the electronic bands near the Fermi level. We demonstrate that the presence of defects can open a small gap, in the range of 15–200 meV, which is consistent with the experimentally inferred hopping barrier.« less
  • This work presents a simple screen printing solar cell process based on firing the front contacts through a silicon nitride (SiN{sub x}) layer deposited by direct plasma enhanced chemical vapor deposition (PECVD). This processing sequence of only six steps results in an excellent front surface and bulk passivation. Efficiency improvements up to 1.5% compared to a state-of-the art processing sequence were obtained on Solarex multicrystalline material. Independently confirmed efficiencies of almost 16% were reached. First indications of the excellent passivation quality of SiN{sub x} deposited by direct PECVD on p-Si are given.
  • We study the accelerating properties of a new multicell cavity structure with irises forming a rectangular aperture between the cavity cells. We are interested in this structure because, from a mechanical point of view, it may be possible to manufacture with high quality using a hydroforming process. RF analysis shows that the rectangular iris shape provides some asymmetric transverse focusing per half RF period, particularly for low beam energies. If the horizontal and vertical rectangular irises are interleaved, the net transverse focusing could be increased. Here we present studies of the acceleration and transport properties of these cavities by trackingmore » particles using the ORBIT Code through time-dependent 3D cavity fields taken from CST MWS.« less