Files and links (1)
SubmittedOpen Access (License Unspecified), Open
Journal article
Unraveling the Semiconducting/Metallic Discrepancy in Ni-3(HITP)(2)
The journal of physical chemistry letters, v 9(3), pp 481-486
01 Feb 2018
PMID: 29316790
Abstract
Ni-3(2,3,6,7,10,11-hexaiminotriphenylene)(2) is a pi-stacked layered metal-organic framework material with extended pi-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 pi-conjugation and/or 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.
Metrics
Details
- Title
- Unraveling the Semiconducting/Metallic Discrepancy in Ni-3(HITP)(2)
- Creators
- Michael E. Foster - Sandia National Laboratories , Livermore , California 94551-0969 , United States.Karl Sohlberg - Drexel UniversityMark D. Allendorf - Sandia National Laboratories , Livermore , California 94551-0969 , United States.A. Alec Talin - Sandia National Laboratories , Livermore , California 94551-0969 , United States.
- Publication Details
- The journal of physical chemistry letters, v 9(3), pp 481-486
- Publisher
- American Chemical Society; Washington, DC
- Number of pages
- 6
- Grant note
- DE-NA0003525 / U.S. Department of Energy's National Nuclear Security Administration; National Nuclear Security Administration Sandia Laboratory Research and Development (LDRD) Program
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000424315900005
- Scopus ID
- 2-s2.0-85041440811
- Other Identifier
- 991019169788204721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology
- Physics, Atomic, Molecular & Chemical