Effects of Organic Linkers on Energy gaps of Covalent based Triazine Frameworks



The Covalent Triazine Frameworks (CTFs) were successfully synthesized from the experiments. They usually consist of triazine ring covalently bonded with organic linkers. CTF-Benzene was defined in case of the organic linker be benzene ring. Moreover, 5 different types of organic linkers, namely, Napthalene, Quinoline, Quinoxaline, Anthracene and Acridine were chosen to connect to the boroxine ring and these structures are abbreviated as CTF-Naphthalene, CTF-Quinoline, CTF-Quinoxaline, CTF-Anthracene and CTF-Acridine, respectively. In the present study, the structural parameters, the density of states and energy bands of these structures were investigated by means of the first-principles calculations. For the CTF-Benzene structure, it shows an indirect band gap structure with energy gap of 1.86 eV. By considering the electron density at the states of valence band maximum and conduction band minimum, it was found that the electrons are only localized on the benzene ring. Hence, the optical property of this structure directly related to type of organic linker. This leads us to calculate the optical property of various types of the organic linker in order to adjust the optical property in the Covalent based Triazine Frameworks. According to CTF- Naphthalene, CTF-Quinoline and CTF-Quinoxaline structures, we found that the energy gap ranges from 1.0 to 1.5 eV. Moreover, our calculations revealed that the energy gaps of CTF- Anthracene CTF-Acridine are 0.40 and 0.75 eV, respectively. Based on these results, it is clearly seen that the optical band gaps of these CTF structures can be adjustable in range of 0.4 - 2.5 eV depending on the type of organic linker. Finally, we believed that these newly generated structures might be useful for both photovoltaic and solarcell applications.


Covalent Triazine Frameworks, organic linkers, optical bandgaps, first-principles calculations, electron density

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AK Geim and KS Novoselov. The rise of grapheme. Nat. Mater. 2007; 6, 183-91.

KS Novoselov, AK Geim, SV Morozov, D Jiang, MI Katsnelson, IV Grigorieva, SV Dubonos and AA Firsov. Two-dimensional gas of massless Dirac fermions in grapheme. Nature 2005; 438, 197-200.

AP Cote, AI Benin, NW Ockwig, M O'Keeffe, AJ Matzger and OM Yaghi. Porous, crystalline, covalent organic frameworks. Science 2005; 310, 1166-70.

AP Cote, HM El-Kaderi, H Furukawa, JR Hunt and OM Yaghi. Reticular synthesis of microporous and mesoporous 2D covalent organic frameworks. J. Am. Chem. Soc. 2007; 129, 1291412915.

P Dollfus, VH Nguyen and J Saint-Martin. Thermoelectric effects in graphene nanostructures. J. Phys. Condens. Matter 2015; 27, 133204.

M Hou, W Cen, H Zhang, J Liu, H Yin and F Wei. Adsorption and oxidation of NO on graphene oxides: A dispersion corrected density functional theory investigation. Appl. Surf. Sci. 2015; 339, 55-61.

P Katekomol, J Roeser, M Bojdys, J Weber and A Thomas. Covalent triazine frameworks prepared from 1,3,5-Tricyanobenzene. Chem. Mater. 2013; 25,15421548.

K Sakaushi and M Antonietti. Carbon- and nitrogen-based organic frameworks. Acc. Chem. Res. 2015; 48: 1591-600.

X Chen, F Yuan, Q Gu and X Yu. Light metals decorated covalent triazine-based frameworks as a high capacity hydrogen storage medium. J. Mater. Chem. A 2013; 1, 11705-10.

R Gomes, P Bhanja and A Bhaumik. A triazine-based covalent organic polymer for efficient CO2 adsorption. Chem. Commun. 2015; 51, 10050-3.

LM Tao, F Niu, D Zhang, TM Wang and QH Wang. Amorphous covalent triazine frameworks for high performance room temperature ammonia gas sensing. New J. Chem. 2014; 38, 2774-7.

P Kuhn, K Kruger, A Thomas and M Antonietti. Everything is surface: Tunable polymer organic frameworks with ultrahigh dye sorption capacity. Chem. Commun. 2008; 44, 5815-7.

K Sakaushi, E Hosono, G Nicker, T Gemming, H Zhou, S Kaskel and J Eckert. Aromatic porous-honeycomb electrodes for a sodium-organic energy storage device. Nat. Commun. 2013; 4, 1485.

T Yasuda, T Shimizu, F Liu, G Ungar and T Kato. Electro-functional octupolar π-conjugated columnar liquid crystals. J. Am. Chem. Soc. 2011; 133, 13437-44.

G Kresse and J Furthmuller. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996; 6, 15.

PE Blochl. Projector augmented-wave method. Phys. Rev. B 1994; 50, 17953.

AV Krukau, OA Vydrov, AF Izmaylov and GE Scuseria. Influence of the exchange screening parameter on the performance of screened hybrid functional. J. Chem. Phys. 2006; 125, 224106.

J Paier, M Marsman, K Hummer, G Kresse, IC Gerber and JG Ángyán. Screened hybrid density functionals applied to solids. J. Chem. Phys. 2006; 124, 154709.

HJ Monkhorst and JD Pack. Special points for Brillouin-zone integrations. Phys. Rev. B 1976; 13, 5188.

R Martin. Electronic Structure: Basic Theory and Practical Methods. Cambridge University Press, Cambridge, 2003.


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