Theoretical studies on mechanical and electronic properties of s-triazine sheet

References

• A. Wang, X. Zhang, and M. Zhao, Topological insulator states in a honeycomb lattice of s-triazines, Nanoscale 6 (2014), pp. 11157–11162.10.1039/C4NR02707H
   PubMed Web of Science ®Google Scholar
• Y. Yao, F. Ye, X.-L. Qi, S.-C. Zhang, and Z. Fang, Spin-orbit gap of graphene: First principles calculations, Phys. Rev. B: Condens. Matter Mater. Phys. 75 (2007), pp. 041401.
   Web of Science ®Google Scholar
• H. Min, J.E. Hill, N.A. Sinitsyn, B.R. Sahu, L. Kleinman, and A.H. MacDonald, Intrinsic and Rashba spin-orbit interactions in graphene sheets, Phys. Rev. B 74 (2006), pp. 165310.10.1103/PhysRevB.74.165310
   Web of Science ®Google Scholar
• A. Du, S. Sanvito, and S.C. Smith, First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride, Phys. Rev. Lett. 108 (2012), pp. 197207.10.1103/PhysRevLett.108.197207
   PubMed Web of Science ®Google Scholar
• X. Li, S. Zhang, and Q. Wang, Stability and physical properties of a tri-ring based porous gC 4N 3 sheet, Phys. Chem. Chem. Phys. 15 (2013), pp. 7142–7146.10.1039/c3cp44660c
   PubMed Web of Science ®Google Scholar
• P. Niu, G. Liu, and H.-M. Cheng, Nitrogen vacancy-promoted photocatalytic activity of graphitic carbon nitride, J. Phys. Chem. C 116 (2012), pp. 11013–11018.10.1021/jp301026y
   Web of Science ®Google Scholar
• P. Niu, L. Zhang, G. Liu, and H.M. Cheng, Graphene-like carbon nitride nanosheets for improved photocatalytic activities, Adv. Funct. Mater. 22 (2012), pp. 4763–4770.10.1002/adfm.v22.22
   Web of Science ®Google Scholar
• D.M. Teter and R.J. Hemley, Low-compressibility carbon nitrides, Science 271 (1996), pp. 53–55.10.1126/science.271.5245.53
   Web of Science ®Google Scholar
• Y.Z. Abdullahi, T.L. Yoon, M.M. Halim, M.R. Hashim, M.Z.M. Jafri, and L.T. Leng, Geometric and electric properties of graphitic carbon nitride sheet with embedded single manganese atom under bi-axial tensile strain, Curr. Appl. Phys. 16 (2016), pp. 809–815.10.1016/j.cap.2016.04.019
   Web of Science ®Google Scholar
• D. Ma, Q. Wang, X. Yan, X. Zhang, C. He, D. Zhou, Y. Tang, Z. Lu, and Z. Yang, 3d transition metal embedded C2N monolayers as promising single-atom catalysts: A first-principles study, Carbon 105 (2016), pp. 463–473.10.1016/j.carbon.2016.04.059
   Web of Science ®Google Scholar
• D. Ghosh, G. Periyasamy, B. Pandey, and S.K. Pati, Computational studies on magnetism and the optical properties of transition metal embedded graphitic carbon nitride sheets, J. Mater. Chem. C 2 (2014), pp. 7943–7951.10.1039/C4TC01385A
   Web of Science ®Google Scholar
• S. Zhang, R. Chi, C. Li, and Y. Jia, Structural, electronic and magnetic properties of 3d transition metals embedded graphene-like carbon nitride sheet: A DFT+ U study, Phys. Lett. A 380 (2016), pp. 1373–1377.10.1016/j.physleta.2016.01.051
   Web of Science ®Google Scholar
• I. Choudhuri, P. Garg, and B. Pathak, TM@gt-C 3N 3 monolayers: High-temperature ferromagnetism and high anisotropy, J. Mater. Chem. C. 4 (2016), pp. 8253–8262.10.1039/C6TC03030K
   Web of Science ®Google Scholar
• J. M. de Sousa, T. Botari, E. Perim, R. A. Bizao, and D. S. alvGao, Mechanical and structural properties of graphene-like carbon nitride sheets, RSC Adv. 6 (2016), pp. 76915–76921.
   Web of Science ®Google Scholar
• Y.Z. Abdullahi, T.L. Yoon, M.M. Halim, M.R. Hashim, and T.L. Lim, Mechanical and electronic properties of graphitic carbon nitride sheet: First-principles calculations, Solid State Commun. 248 (2016), pp. 144–150.10.1016/j.ssc.2016.10.005
   Web of Science ®Google Scholar
• L. Liu, X. Wu, X. Liu, and P.K. Chu, Electronic structure and magnetism in g-C4N3 controlled by strain engineering, Appl. Phys. Lett. 106 (2015), p. 132406.10.1063/1.4916814
   Web of Science ®Google Scholar
• P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136 (1964), pp. B864.10.1103/PhysRev.136.B864
   Web of Science ®Google Scholar
• J.P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996), pp. 3865.10.1103/PhysRevLett.77.3865
   PubMed Web of Science ®Google Scholar
• P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, and I. Dabo, QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials, J. Phys. Condens. Matter 21 (2009), pp. 395502.10.1088/0953-8984/21/39/395502
   PubMed Web of Science ®Google Scholar
• D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B 41 (1990), pp. 7892.10.1103/PhysRevB.41.7892
   PubMed Web of Science ®Google Scholar
• H.J. Monkhorst and J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13 (1976), pp. 5188.10.1103/PhysRevB.13.5188
   Web of Science ®Google Scholar
• M. Asadpour, S. Malakpour, M. Faghihnasiri, and B. Taghipour, Mechanical properties of two-dimensional graphyne sheet, analogous system of BN sheet and graphyne-like BN sheet, Solid State Commun. 212 (2015), pp. 46–52.10.1016/j.ssc.2015.02.005
   Web of Science ®Google Scholar
• E. Cadelano, P.L. Palla, S. Giordano, and L. Colombo, Elastic properties of hydrogenated graphene, Phys. Rev. B 82 (2010), pp. 235414.10.1103/PhysRevB.82.235414
   Web of Science ®Google Scholar
• A. Nag, K. Raidongia, K.P.S.S. Hembram, R. Datta, U.V. Waghmare, and C.N.R. Rao, Graphene analogues of BN: Novel synthesis and properties, ACS Nano 4 (2010), pp. 1539.10.1021/nn9018762
   PubMed Web of Science ®Google Scholar
• A. Kokalj, Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale, Comput. Mater. Sci. 28 (2003), pp. 155–168.10.1016/S0927-0256(03)00104-6
   Web of Science ®Google Scholar