Engineering of the electronic structure of graphene monoxide by out of plane and in-plane strains investigated by DFT
Tài liệu tham khảo
Novoselov, 2004, Electric field effect in atomically thin carbon films, Science, 306, 5696, 10.1126/science.1102896
Li, 2008, Processable aqueous dispersions of graphene nanosheets, Nat. Nanotechnol., 3, 101, 10.1038/nnano.2007.451
Geim, 2007, The rise of graphene, Nat. Mater., 6, 183, 10.1038/nmat1849
Kentaro, 2012, Dissociative adsorption of H2 molecules on steric graphene surface: ab initio MD study based on DFT, Comput. Theoret. Chem., 994, 54, 10.1016/j.comptc.2012.06.013
Denis, 2014, Theoretical characterization of sulfur and nitrogen dual-doped graphene, Comput. Theoret. Chem., 1049, 1319, 10.1016/j.comptc.2014.08.023
Oubal, 2013, Adsorption of atmospheric oxidants at divacancy sites of graphene: a DFT study original, Comput. Theoret. Chem., 1016, 22, 10.1016/j.comptc.2013.04.017
Bolotin, 2008, Ultrahigh electron mobility in suspended graphene, Solid State Commun., 146, 351, 10.1016/j.ssc.2008.02.024
Novoselov, 2005, Two-dimensional gas of massless Dirac fermions in graphene, Nature, 438, 197, 10.1038/nature04233
Hass, 2006, Highly ordered graphene for two-dimensional electronics, Appl. Phys. Lett., 89, 143106, 10.1063/1.2358299
Liao, 2010, High-speed graphene transistors with a self-aligned nanowire gate, Nature, 467, 305, 10.1038/nature09405
Li, 2008, Chemically derived, ultrasmooth graphene nanoribbon semiconductors, Science, 319, 1229, 10.1126/science.1150878
Zhou, 2008, Origin of the energy band gap in epitaxial graphene reply, Nat. Mater., 7, 259260, 10.1038/nmat2154b
Qi, 2010, Epitaxial graphene on SiC (0001): more than just honeycombs, Phys. Rev. Lett., 105, 085502, 10.1103/PhysRevLett.105.085502
Zhang, 2009, Direct observation of a widely tunable bandgap in bilayer graphene, Nature, 459, 820, 10.1038/nature08105
Wang, 2010, Etching and narrowing of graphene from the edges, Nat. Chem., 2, 661, 10.1038/nchem.719
Semenov, 2007, Spin field effect transistor with a graphene channel, Appl. Phys. Lett., 91, 153105, 10.1063/1.2798596
Dabhi, 2014, Structural, electronic, mechanical, and dynamical properties of graphene oxides: a first principles study, J. Appl. Phys., 115, 203517, 10.1063/1.4878938
Cho, 2013, Bandgap engineering of graphene by corrugation on lattice-mismatched MgO (111), J. Mater. Chem. C, 1, 1595, 10.1039/c2tc00257d
Han, 2007, Energy band-gap engineering of graphene nanoribbons, Phys. Rev. Lett., 98, 206805, 10.1103/PhysRevLett.98.206805
Wang, 2009, N-doping of graphene through electrothermal reactions with ammonia, Science, 324, 768, 10.1126/science.1170335
Denis, 2011, Tuning the electronic properties of doped bilayer graphene with small structural changes, Comput. Theoret. Chem., 974, 21, 10.1016/j.comptc.2011.07.006
Mattson, 2011, Evidence of nanocrystalline semiconducting graphene monoxide during thermal reduction of graphene oxide in vacuum, ACS Nano, 5, 9710, 10.1021/nn203160n
Boukhvalov, 2008, Modeling of graphite oxide, J. Am. Chem. Soc., 130, 10697, 10.1021/ja8021686
Mao, 2012, Graphene oxide and its reduction: modeling and experimental progress, J. Chen., Rsc. Adv., 2, 2643, 10.1039/c2ra00663d
Szabo, 2006, Evolution of surface functional groups in a series of progressively oxidized graphite oxides, Chem. Mater., 18, 2740, 10.1021/cm060258+
Woo, 2014, Defect-induced semiconductor to metal transition in graphene monoxide, Phys. Chem. Chem. Phys., 16, 13477, 10.1039/C4CP01518E
Pu, 2013, Strain-induced band-gap engineering of graphene monoxide and its effect on graphene, Phys. Rev. B, 87, 085417, 10.1103/PhysRevB.87.085417
Yaghoobi Notash, 2015, A computational study of quantum transport properties of hydrogen passivated graphene monoxide: NDR and rectification, Can. J. Phys., 0311, 1
Ghavami, 2015, Varistor characteristics of a nano-device containing graphene and oxidised graphene: verification by DFT+NEGF, Mol. Phys., 113, 3696, 10.1080/00268976.2015.1053549
Yaghoobi Notash, 2016, Van der Waals corrected DFT study of adsorption of groups VA and VIA hydrides on graphene monoxide, Physica E, 80, 202, 10.1016/j.physe.2016.01.022
The Code, OPENMX, Pseudoatomic Basis Functions, and Pseudo-potentials Are Available on a Web Site. <http://www.openmx-square.org>.
Hohenberg, 1964, Inhomogeneous electron gas, Phys. Rev., 136, B864, 10.1103/PhysRev.136.B864
Ozaki, 2004, Numerical atomic basis orbitals from H to Kr, Phys. Rev. B, 69, 195113, 10.1103/PhysRevB.69.195113
Perdew, 1996, Generalized gradient approximation made simple, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865
Perdew, 1992, Accurate and simple analytic representation of the electron-gas correlation energy, Phys. Rev. B., 45, 13244, 10.1103/PhysRevB.45.13244
Kohn, 1965, Self-consistent equations including exchange and correlation effects, Phys. Rev., 140, A1133, 10.1103/PhysRev.140.A1133
Mulliken, 1955, Electronic population analysis on LCAOMO molecular wave functions. I, J. Chem. Phys., 23, 1833, 10.1063/1.1740588
Becke, 1988, Numerical solution of Poissons equation in polyatomic molecules, J. Chem. Phys., 89, 2993, 10.1063/1.455005
Singh, 1984, An approach to computing electrostatic charges for molecules, J. Comput. Chem., 5, 129, 10.1002/jcc.540050204
Chirlian, 1987, Atomic charges derived from electrostatic potentials: a detailed study, J. Comput. Chem., 8, 894, 10.1002/jcc.540080616
Besler, 1990, Atomic charges derived from semiempirical methods, J. Comput. Chem., 11, 431, 10.1002/jcc.540110404