Journal article
Metallic behavior in the graphene analogue Ni3(HITP)2 and a strategy to render the material a semiconductor
Journal of physical chemistry. C, Vol.120(27)
19 Jun 2016
Abstract
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.
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Details
- Title
- Metallic behavior in the graphene analogue Ni3(HITP)2 and a strategy to render the material a semiconductor
- Creators
- Michael E Foster - Sandia National Lab. (SNL-CA), Livermore, CA (United States)Karl Sohlberg - Drexel UniversityDan Catalin Spataru - Sandia National Lab. (SNL-CA), Livermore, CA (United States)Mark D Allendorf - Sandia National Lab. (SNL-CA), Livermore, CA (United States)Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Publication Details
- Journal of physical chemistry. C, Vol.120(27)
- Publisher
- American Chemical Society
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Identifiers
- 991019222767604721