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In modern science and technology, there has been a tremendous amount of theoretical and
experimental interestsin the low energy electronic properties of two dimensional (2D) layer structure, functional
materials and porous crystalline materials.
1-6 We have done significant work in the design of new type of 2D
dimensional materials and bulk structure porous materials, and their potential applications to real world
technology, including: i) Graphene for batteries,
5
ii) Bilayer Graphene (BLG) for semiconductors devices,
1,2 iii)
Transition Metal Dichalcogenides (TMDs) for creation of fuels,3
iv) Black Phosphorous for electronic devices, v)
Carbon Nanotube (CNT) and N-doped CNT,6 and vi) Covalent Organic Frameworks (COFs) for semiconducting
and thermoelectric materials4
. On these topics, we combine electronic structure calculations, materials design
and their potential applications. Due to time constraints on this talk, we will show our results on BLG, TMDs,
CNT, NCNT, co-intercalated alkali-ion battery and COFs.1-5
In the first part, we show how to tune electronic
properties of BLG by intercalation of transition metal atoms based on DFT-D method.
7,8 We intercalated V atoms
between two monolayer graphene and found the important parameters to control and obtain a Dirac Cone in
their band structures (Figure 1a). In the second part, we have investigated the electronic properties of the TMDs
and their alloys for the production of hydrogen fuel (Figure 1b). These calculations show that the 2D materials
act as catalysts to create hydrogen fuel that is the best among any other existing system. Finally, we present our
work on COFs (Figure 1c),
4, 9 where we have computationally prepared boroxine-linked and triazine-linked COFs
intercalated with Fe and investigated their material properties.
4 The results of the new proposed intercalatedCOF
materials are quite interesting, and this Fe-intercalation approach is a promising way to tune the band gap
from big to small, and possible application as semiconductor to thermoelectric (to covert heat into electricity).4
Reference:
1. Pakhira, S., et al. Dirac Cone in two dimensional bilayer graphene by intercalation with V, Nb, and Ta transition
metals. J. Chem. Phys. 2018, 148, pp. 064707. Impact Factor: 2.894.
2. Pakhira, S., et al. Tuning Dirac Cone of Two Dimensional Bilayer Graphene and Graphite by Intercalating First
Row Transition Metals using First Principles. J. Phys. Chem. C, 2018, 122, pp 4768–4782. Impact Factor: 4.805.
3. Pakhira, S., et al. Low-temperature Synthesis of Heterostructures of Transition Metal Dichalcogenide Alloys
(WxMo1−xS2) and Graphene with Superior Catalytic Performance for Hydrogen Evolution. ACS Nano, 2017, 11,
5103−5112. Impact Factor: 13.942.
4. Pakhira, S., et al. Iron Intercalation in Covalent−Organic Frameworks: A Promising Approach for
Semiconductors. J. Phys. Chem. C, 2017, 121, 21160−21170. Impact Factor: 4.805.
5. Pakhira, S., et al. Modulating Electrocatalysis on Graphene Heterostructures: Physically Impermeable Yet
Electronically Transparent Electrodes. ACS Nano, 2018, 12, pp. 2980-2990. Impact Factor: 13.942
6. Pakhira, S., et al. Apically Dominant Mechanism for Improving Catalytic Activities of N-Doped Carbon
Nanotube Arrays in Rechargeable Zinc–Air Battery. Adv. Energy Mat. 2018, 18, pp. 1800480. Impact Factor:
16.721.
7. Pakhira, S., et al. Performance of Dispersion-Corrected Double Hybrid Density Functional Theory: A
Computational Study of OCS-Hydrocarbon van der Waals Complexes. J. Chem. Phys., 2013, 138, 164319. Impact
Factor: 2.894.
8. Becke, A. D., Density-Functional Exchange-energy Approximation with Correct Asymptotic Behavior. Phys.
Rev. A, 1988, 38, 3098−3100.
9. El-Kaderi, H. M., et al. Designed Synthesis of 3D Covalent Organic Frameworks. Science, 2007, 316, 268−272. |