Engineering of the electronic structure of graphene monoxide by out of plane and in-plane strains investigated by DFT

Computational and Theoretical Chemistry - Tập 1090 - Trang 34-40 - 2016
Jaber Jahanbin Sardroodi1,2, Anavar Jalalinia1,2, Alireza Rastkar Ebrahimzadeh1,3
1Molecular Simulation Lab, Azarbaijan Shahid Madani University, Tabriz, Iran
2Department of Chemistry, Faculty of Basic Sciences, Tabriz, Iran
3Department of Physics, Faculty of Basic Sciences, Tabriz, Iran

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