Yıl 2018, Cilt 30 , Sayı 4, Sayfalar 383 - 387 2018-12-31

Phononic Stability Analysis of Two-Dimensional Carbon Nitride Monolayers
İki Boyutlu Karbon Nitrit Tek Tabakalarının Yapısal ve Kararlılık Analizi

Sevil SARIKURT [1] , Fatih ERSAN [2]


Abstract:

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.

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.

  • 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.,
Birincil Dil en
Konular Mühendislik
Bölüm Araştırma Makaleleri
Yazarlar

Orcid: 0000-0002-5373-4732
Yazar: Sevil SARIKURT (Sorumlu Yazar)
Kurum: Dokuz Eylül University
Ülke: Turkey


Orcid: 0000-0003-0049-105X
Yazar: Fatih ERSAN (Sorumlu Yazar)
Kurum: Adnan Menderes University
Ülke: Turkey


Tarihler

Yayımlanma Tarihi : 31 Aralık 2018

Bibtex @araştırma makalesi { marufbd399357, journal = {Marmara Fen Bilimleri Dergisi}, issn = {}, eissn = {2146-5150}, address = {}, publisher = {Marmara Üniversitesi}, year = {2018}, volume = {30}, pages = {383 - 387}, doi = {10.7240/marufbd.399357}, title = {Phononic Stability Analysis of Two-Dimensional Carbon Nitride Monolayers}, key = {cite}, author = {SARIKURT, Sevil and ERSAN, Fatih} }
APA SARIKURT, S , ERSAN, F . (2018). Phononic Stability Analysis of Two-Dimensional Carbon Nitride Monolayers. Marmara Fen Bilimleri Dergisi , 30 (4) , 383-387 . DOI: 10.7240/marufbd.399357
MLA SARIKURT, S , ERSAN, F . "Phononic Stability Analysis of Two-Dimensional Carbon Nitride Monolayers". Marmara Fen Bilimleri Dergisi 30 (2018 ): 383-387 <https://dergipark.org.tr/tr/pub/marufbd/issue/40256/399357>
Chicago SARIKURT, S , ERSAN, F . "Phononic Stability Analysis of Two-Dimensional Carbon Nitride Monolayers". Marmara Fen Bilimleri Dergisi 30 (2018 ): 383-387
RIS TY - JOUR T1 - Phononic Stability Analysis of Two-Dimensional Carbon Nitride Monolayers AU - Sevil SARIKURT , Fatih ERSAN Y1 - 2018 PY - 2018 N1 - doi: 10.7240/marufbd.399357 DO - 10.7240/marufbd.399357 T2 - Marmara Fen Bilimleri Dergisi JF - Journal JO - JOR SP - 383 EP - 387 VL - 30 IS - 4 SN - -2146-5150 M3 - doi: 10.7240/marufbd.399357 UR - https://doi.org/10.7240/marufbd.399357 Y2 - 2018 ER -
EndNote %0 Marmara Fen Bilimleri Dergisi Phononic Stability Analysis of Two-Dimensional Carbon Nitride Monolayers %A Sevil SARIKURT , Fatih ERSAN %T Phononic Stability Analysis of Two-Dimensional Carbon Nitride Monolayers %D 2018 %J Marmara Fen Bilimleri Dergisi %P -2146-5150 %V 30 %N 4 %R doi: 10.7240/marufbd.399357 %U 10.7240/marufbd.399357
ISNAD SARIKURT, Sevil , ERSAN, Fatih . "Phononic Stability Analysis of Two-Dimensional Carbon Nitride Monolayers". Marmara Fen Bilimleri Dergisi 30 / 4 (Aralık 2019): 383-387 . https://doi.org/10.7240/marufbd.399357
AMA SARIKURT S , ERSAN F . Phononic Stability Analysis of Two-Dimensional Carbon Nitride Monolayers. MFBD. 2018; 30(4): 383-387.
Vancouver SARIKURT S , ERSAN F . Phononic Stability Analysis of Two-Dimensional Carbon Nitride Monolayers. Marmara Fen Bilimleri Dergisi. 2018; 30(4): 387-383.