Spin-gapless semiconducting graphitic carbon nitrides: A theoretical design from first principles

Carbon

Volumn 84, Issue 1, 2015, Pages 1-8

  Zhang, Xiaoming ^a   Wang, Aizhu ^a   Zhao, Mingwen ^a  

^a SHANDONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; DISPERSIONS; ELECTRIC CURRENTS; GRAPHENE; INTELLIGENT SYSTEMS; ISING MODEL; MONTE CARLO METHODS; POLYOLS; QUANTUM HALL EFFECT; QUANTUM THEORY;

ANOMALOUS HALL EFFECTS; DISPERSION RELATIONS; ELECTRONIC BAND STRUCTURE; EXOTIC PROPERTIES; FERROMAGNETIC ORDERINGS; GRAPHITIC CARBON NITRIDES; HONEYCOMB LATTICES; THEORETICAL DESIGN;

HONEYCOMB STRUCTURES;

EID: 84922213206     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2014.11.049     Document Type: Article

References (52)

1. Wang X. Proposal for a new class of materials: spin gapless semiconductors. Phys Rev Lett 2008;100(15):156404.
2. Wang X-L, Dou SX, Zhang C. Zero-gap materials for future spintronics, electronics and optics. NPG Asia Mater 2010;2(1):31-8.
3. Groves S, Brown R, Pidgeon C. Interband magnetoreflection and band structure of HgTe. Phys Rev 1967;161(3):779-93.
4. Kane CL, Mele EJ. Z2 topological order and the quantum spin Hall effect. Phys Rev Lett 2005;95(14):146802.
5. Hu X, Kargarian M, Fiete GA. Topological insulators and fractional quantum Hall effect on the ruby lattice. Phys Rev B 2011;84(15):155116.
6. Tang E, Mei J-W, Wen X-G. High-temperature fractional quantum Hall states. Phys Rev Lett 2011;106(23):236802.
7. Ishizuka H, Motome Y. Dirac half-metal in a triangular ferrimagnet. Phys Rev Lett 2012;109(23):237207.
8. Wang ZF, Liu Z, Liu F. Quantum anomalous Hall effect in 2D organic topological insulators. Phys Rev Lett 2013;110(19):196801.
9. Zhao M, Wang A, Zhang X. Half-metallicity of a kagome spin lattice: the case of a manganese bis-dithiolene monolayer. Nanoscale 2013;5(21):10404-8.
10. Xu GZ, Liu EK, Du Y, Li GJ, Liu GD, Wang WH, et al. A new spin gapless semiconductors family: quaternary Heusler compounds. EPL (Europhys Lett) 2013;102(1):17007.
11. Ouardi S, Fecher G, Felser C, Kübler J. Realization of spin gapless semiconductors: the Heusler compound Mn2CoAl. Phys Rev Lett 2013;110(10):100401.
12. Skaftouros S, özdogan K, Sasioglu E, Galanakis I. Search for spin gapless semiconductors: the case of inverse Heusler compounds. Appl Phys Lett 2013;102(2):022402.
13. Ma D, Lu Z, JuW, Tang Y. First-principles studies of BN sheets with absorbed transition metal single atoms or dimers: stabilities, electronic structures, and magnetic properties. J Phys Condens Matter 2012;24(14):145501.
14. Pan Y, Yang Z. Electronic structures and spin gapless semiconductors in BN nanoribbons with vacancies. Phys Rev B 2010;82(19):195308.
15. Wang ZF, Jin S, Liu F. Spatially separated spin carriers in spinsemiconducting graphene nanoribbons. Phys Rev Lett 2013;111(9):096803.
16. Liebig J. About some nitrogen compounds. Ann Pharm 1834;10:10.
17. Wei W, Jacob T. Strong excitonic effects in the optical properties of graphitic carbon nitride g-C3N4 from first principles. Phys Rev B 2013;87(8):085202.
18. Jorge AB, Martin DJ, Dhanoa MTS, Rahman AS, Makwana N, Tang J, et al. H2 and O2 evolution from water half-splitting reactions by graphitic carbon nitride materials. J Phys Chem C 2013;117(14):7178-85.
19. Wang X, Maeda K, Thomas A, Takanabe K, Xin G, Carlsson JM, et al. A metal-free polymeric photocatalyst for hydrogen production from water under visible light. Nat Mater 2009;8(1):76-80.
20. Wang X, Blechert S, Antonietti M. Polymeric graphitic carbon nitride for heterogeneous photocatalysis. ACS Catal 2012;2(8):1596-606.
21. Wang Y, Wang X, Antonietti M. Polymeric graphitic carbon nitride as a heterogeneous organocatalyst: from photochemistry to multipurpose catalysis to sustainable chemistry. Angew Chem Int Ed 2012;51(1):68-89.
22. Groenewolt M, Antonietti M. Synthesis of g-C3N4 nanoparticles in mesoporous silica host matrices. Adv Mater 2005;17(14):1789-92.
23. Lee JS, Wang X, Luo H, Dai S. Fluidic carbon precursors for formation of functional carbon under ambient pressure based on ionic liquids. Adv Mater 2010;22(9):1004-7.
24. Li J, Cao C, Hao J, Qiu H, Xu Y, Zhu H. Self-assembled onedimensional carbon nitride architectures. Diamond Relat Mater 2006;15(10):1593-600.
25. Xu Y, Gao S-P. Band gap of C3N4 in the GWapproximation. Int J Hydrogen Energy 2012;37(15):11072-80.
26. Du A, Sanvito S, Smith SC. First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride. Phys Rev Lett 2012;108(19):197207.
27. Wang A, Zhang X, Zhao M. Topological insulator states in a honeycomb lattice of s-triazines. Nanoscale 2014;6(19):11157-62.
28. Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 1996;54(16):11169-86.
29. Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 1996;77(18):3865-8.
30. Parlinski K, Li ZQ, Kawazoe Y. First-principles determination of the soft mode in cubic ZrO2. Phys Rev Lett 1997;78(21):4063-6.
31. Parlinski K. Software phonon. Cracow.
32. Martin-Gil Js, Martin-Gil FJ, Sarikaya M, Qian M, José-Yacamán M, Rubio A. Evidence of a low compressibility carbon nitride with defect-zincblende structure. J Appl Phys 1997;81(6):2555.
33. Kroke E, Schwarz M. Novel group 14 nitrides. Coord Chem Rev 2004;248(5-6):493-532.
34. Thomas A, Fischer A, Goettmann F, Antonietti M, Müller J-O, Schlögl R, et al. Graphitic carbon nitride materials: variation of structure and morphology and their use as metal-free catalysts. J Mater Chem 2008;18(41):4893.
35. Mu T, Huang J, Liu Z, Han B, Li Z, Wang Y, et al. Synthesis and characterization of polyether structure carbon nitride. J Mater Res 2011;19(06):1736-41.
36. Dong G, Zhao K, Zhang L. Carbon self-doping induced high electronic conductivity and photoreactivity of g-C3N4. Chem Commun 2012;48(49):6178-80.
37. Fan Z, Zhao Q, Li T, Yan J, Ren Y, Feng J, et al. Easy synthesis of porous graphene nanosheets and their use in supercapacitors. Carbon 2012;50(4):1699-703.
38. Zhu Y, Murali S, Stoller MD, Ganesh KJ, Cai W, Ferreira PJ, et al. Carbon-based supercapacitors produced by activation of graphene. Science 2011;332(6037):1537-41.
39. Ning G, Fan Z, Wang G, Gao J, Qian W, Wei F. Gram-scale synthesis of nanomesh graphene with high surface area and its application in supercapacitor electrodes. Chem Commun (Camb) 2011;47(21):5976-8.
40. ZhaoW, Höfert O, Gotterbarm K, Zhu JF, Papp C, Steinrück HP. Production of nitrogen-doped graphene by low-energy nitrogen implantation. J Phys Chem C 2012;116(8):5062-6.
41. Bellafont NP, Mañeru DR, Illas F. Identifying atomic sites in Ndoped pristine and defective graphene from ab initio core level binding energies. Carbon 2014;76:155-64.
42. Dronskowski R, Bloechl PE. Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations. J Phys Chem 1993;97(33):8617-24.
43. Deringer VL, Tchougreeff AL, Dronskowski R. Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets. J Phys Chem A 2011;115(21):5461-6.
44. Maintz S, Deringer VL, Tchougreeff AL, Dronskowski R. Analytic projection from plane-wave and PAW wave functions and application to chemical-bonding analysis in solids. J Comput Chem 2013;34(29):2557-67.
45. Li Y, Sanvito S, Hou S. Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms. J Mater Chem C 2013;1(23):3655.
46. Zhang X, Zhao M, Wang A, Wang X, Du A. Spin-polarization and ferromagnetism of graphitic carbon nitride materials. J Mater Chem C 2013;1(39):6265.
47. Haldane FDM. Model for a quantum Hall effect without landau levels: condensed-matter realization of the ''parity anomaly''. Phys Rev Lett 1988;61(18):2015-8.
48. Liu Z, Wang Z-F, Mei J-W, Wu Y-S, Liu F. Flat Chern band in a two-dimensional organometallic framework. Phys Rev Lett 2013;110(10):106804.
49. Zhang H, Lazo C, Blügel S, Heinze S, Mokrousov Y. Electrically tunable quantum anomalous Hall effect in graphene decorated by 5d transition-metal adatoms. Phys Rev Lett 2012;108(5):056802.
50. Zhang H, Freimuth F, Bihlmayer G, Ležaić M, Blügel S, Mokrousov Y. Engineering quantum anomalous Hall phases with orbital and spin degrees of freedom. Phys Rev B 2013;87(20):205132.
51. Zhang H, Freimuth F, Bihlmayer G, Blügel S, Mokrousov Y. Topological phases of Bi (111) bilayer in an external exchange field. Phys Rev B 2012;86(3):035104.
52. Chang CZ, Zhang J, Feng X, Shen J, Zhang Z, Guo M, et al. Experimental observation of the quantum anomalous Hall effect in a magnetic topological insulator. Science 2013;340(6129):167-70.