Phononic Stability Analysis of Two-Dimensional Carbon Nitride Monolayers

Sevil Sarıkurt; Fatih Ersan

doi:10.7240/marufbd.399357

Araştırma Makalesi

İki Boyutlu Karbon Nitrit Tek Tabakalarının Yapısal ve Kararlılık Analizi

Yıl 2018, Cilt: 30 Sayı: 4, 383 - 387, 31.12.2018

Sevil Sarıkurt , Fatih Ersan

https://doi.org/10.7240/marufbd.399357

Cited By: 18

Öz

In this study we examined the structural, dynamical stability and electronical properties of carbon nitrides monolayers as C6N6 and C6N8. We found that buckled form of C6N8 monolayer is dynamically stable instead of planar C6N8, which is many times studied in the literature. While planar C6N8 has negative optical phonon modes, with proper created buckling in the structure can dissappear these imaginarities and makes the system dynamically stable. This buckled C6N8 has 2.05 eV direct band gap, which falls in the visible region. Other investigated carbon nitride is C6N6 and as is known in the literature planar C6N6 monolayer is stable, while created buckling results instability for the structure. We believe that with this study, confliction on the stability of carbon nitride structures will annihilate and investigation can focus on the planar C6N6 and buckled C6N8 monolayers.

Anahtar Kelimeler

Karbon Nitritle, Yoğunluk Fonksiyoneli Teorisi, Fonon

Kaynakça

Wang, X., Maeda, K., Thomas, A., Takanabe, K., Xin, G., Carlsson, J. M., and Antonietti, M. (2009). A metal-free polymeric photocatalyst for hydrogen production from water under visible light. Nature materials, 8(1), 76.
Kroke, E., and Schwarz, M. (2004). Novel group 14 nitrides. Coordination Chemistry Reviews, 248(5-6), 493-532.
Fang, L., Ohfuji, H., Shinmei, T., and Irifune, T. (2011). Experimental study on the stability of graphitic C3N4 under high pressure and high temperature. Diamond and Related Materials, 20(5-6), 819-825.
Zou, X. X., Li, G. D., Wang, Y. N., Zhao, J., Yan, C., Guo, M. Y., and Chen, J. S. (2011). Direct conversion of urea into graphitic carbon nitride over mesoporous TiO 2 spheres under mild condition. Chemical Communications, 47(3), 1066-1068.
Jürgens, B., Irran, E., Senker, J., Kroll, P., Müller, H., and Schnick, W. (2003). Melem (2, 5, 8-triamino-tri-s-triazine), an important intermediate during condensation of melamine rings to graphitic carbon nitride: Synthesis, structure determination by X-ray powder diffractometry, solid-state NMR, and theoretical studies. Journal of the American Chemical Society, 125(34), 10288-10300.
Pan, H., Zhang, Y. W., Shenoy, V. B., and Gao, H. (2011). Ab initio study on a novel photocatalyst: functionalized graphitic carbon nitride nanotube. Acs Catalysis, 1(2), 99-104.
Ma, X., Lv, Y., Xu, J., Liu, Y., Zhang, R., and Zhu, Y. (2012). A strategy of enhancing the photoactivity of g-C3N4 via doping of nonmetal elements: a first-principles study. The Journal of Physical Chemistry C, 116(44), 23485-23493.
Li, F., Qu, Y., and Zhao, M. (2015). Efficient helium separation of graphitic carbon nitride membrane. Carbon, 95, 51-57.
Molina, B., and Sansores, L. E. (1999). Electronic structure of six phases of C 3 N 4: a theoretical approach. Modern physics letters B, 13(06n07), 193-201.
He, B. L., Shen, J. S., and Tian, Z. X. (2016). Iron-embedded C 2 N monolayer: a promising low-cost and high-activity single-atom catalyst for CO oxidation. Physical Chemistry Chemical Physics, 18(35), 24261-24269.
Tang, X., Hao, J., and Li, Y. (2015). A first-principles study of orthorhombic CN as a potential superhard material. Physical Chemistry Chemical Physics, 17(41), 27821-27825.
Abdullahi, Y. Z., Leong, Y. T., Halim, M. M., Hashim, M. R., Leng, L. T., and Uebayashi, K. (2017). Adsorption of atoms and molecules on s-triazine sheet with embedded manganese atom: First-principles calculations. Physics Letters A, 381(43), 3664-3674.
Abdullahi, Y. Z., Yoon, T. L., Halim, M. M., Hashim, M. R., and Lim, T. L. (2017). Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations. Philosophical Magazine, 1-16.
Abdullahi, Y. Z., Yoon, T. L., Halim, M. M., Hashim, M. R., and Lim, T. L. (2017). Theoretical studies on mechanical and electronic properties of s-triazine sheet. Philosophical Magazine, 97(24), 2077-2088.
Abdullahi, Y. Z., Yoon, T. L., Halim, M. M., Hashim, M. R., and Lim, T. L. (2018). First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom. Surface Science, 667, 112-120.
Kroke, E., Schwarz, M., Horath-Bordon, E., Kroll, P., Noll, B., and Norman, A. D. (2002). Tri-s-triazine derivatives. Part I. From trichloro-tri-s-triazine to graphitic C 3 N 4 structures. New Journal of Chemistry, 26(5), 508-512.
Li, J., Cao, C., Hao, J., Qiu, H., Xu, Y., and Zhu, H. (2006). Self-assembled one-dimensional carbon nitride architectures. Diamond and related materials, 15(10), 1593-1600.
Thomas, A., Fischer, A., Goettmann, F., Antonietti, M., Müller, J. O., Schlögl, R., and Carlsson, J. M. (2008). Graphitic carbon nitride materials: variation of structure and morphology and their use as metal-free catalysts. Journal of Materials Chemistry, 18(41), 4893-4908.
Ma, Z., Zhao, X., Tang, Q., and Zhou, Z. (2014). Computational prediction of experimentally possible g-C3N3 monolayer as hydrogen purification membrane. international journal of hydrogen energy, 39(10), 5037-5042.
Deifallah, M., McMillan, P. F., and Cora, F. (2008). Electronic and structural properties of two-dimensional carbon nitride graphenes. The Journal of Physical Chemistry C, 112(14), 5447-5453.
Ji, Y., Dong, H., Lin, H., Zhang, L., Hou, T., and Li, Y. (2016). Heptazine-based graphitic carbon nitride as an effective hydrogen purification membrane. RSC Advances, 6(57), 52377-52383.
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., and Cavazzoni, C., et. al.,