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Volumn 119, Issue 7, 2015, Pages 3802-3809

Electronic and chemical properties of germanene: The crucial role of buckling

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; ENERGY GAP; EXCITED STATES; GROUND STATE; HYDROGENATION; POLYCYCLIC AROMATIC HYDROCARBONS;

EID: 84923329644     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp511488m     Document Type: Article
Times cited : (148)

References (67)
  • 1
    • 84876535705 scopus 로고    scopus 로고
    • ACS Nano 2013, 7, 4414 - 4421
    • (2013) ACS Nano , vol.7 , pp. 4414-4421
  • 3
    • 84875825798 scopus 로고    scopus 로고
    • Graphene-like two-dimensional materials
    • Xu, M.; Liang, T.; Shi, M.; Chen, H. Graphene-like two-dimensional materials Chem. Rev. 2013, 113, 3766-3798
    • (2013) Chem. Rev. , vol.113 , pp. 3766-3798
    • Xu, M.1    Liang, T.2    Shi, M.3    Chen, H.4
  • 5
    • 84881167566 scopus 로고    scopus 로고
    • Van der Waals heterostructures
    • Geim, A. K.; Grigorieva, I. V. Van der Waals heterostructures Nature 2013, 499, 419-425
    • (2013) Nature , vol.499 , pp. 419-425
    • Geim, A.K.1    Grigorieva, I.V.2
  • 7
    • 84874180249 scopus 로고    scopus 로고
    • Electronic and magnetic properties of zigzag boron-nitride nanoribbons with even and odd-line Stone-Wales (5-7 Pair) defects
    • Yamijala, S. R. K. C. S.; Pati, S. K. Electronic and magnetic properties of zigzag boron-nitride nanoribbons with even and odd-line Stone-Wales (5-7 Pair) defects J. Phys. Chem. C 2013, 117, 3580-3594
    • (2013) J. Phys. Chem. C , vol.117 , pp. 3580-3594
    • Yamijala, S.R.K.C.S.1    Pati, S.K.2
  • 8
    • 84890076999 scopus 로고    scopus 로고
    • Line Defects at the heterojunction of hybrid boron nitride-graphene nanoribbons
    • Ghosh, D.; Parida, P.; Pati, S. K. Line Defects at the heterojunction of hybrid boron nitride-graphene nanoribbons J. Mater. Chem. C 2014, 2, 392-398
    • (2014) J. Mater. Chem. C , vol.2 , pp. 392-398
    • Ghosh, D.1    Parida, P.2    Pati, S.K.3
  • 10
    • 72449171191 scopus 로고    scopus 로고
    • Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations
    • Şahin, H.; Cahangirov, S.; Topsakal, M.; Bekaroglu, E.; Akturk, E.; Senger, R. T.; Ciraci, S. Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations Phys. Rev. B 2009, 80, 155453
    • (2009) Phys. Rev. B , vol.80 , pp. 155453
    • Şahin, H.1    Cahangirov, S.2    Topsakal, M.3    Bekaroglu, E.4    Akturk, E.5    Senger, R.T.6    Ciraci, S.7
  • 11
    • 84887852693 scopus 로고    scopus 로고
    • Quasi free-standing silicene in a superlattice with hexagonal boron nitride
    • Kaloni, T. P.; Schwingenschlögl, U. Quasi free-standing silicene in a superlattice with hexagonal boron nitride Sci. Rep. 2013, 3, 3192
    • (2013) Sci. Rep. , vol.3 , pp. 3192
    • Kaloni, T.P.1    Schwingenschlögl, U.2
  • 13
    • 84878121257 scopus 로고    scopus 로고
    • Silicene on substrates: A way to preserve or tune its electronic properties
    • Liu, H.; Gao, J.; Zhao, J. Silicene on substrates: A way to preserve or tune its electronic properties J. Phys. Chem. C 2013, 117, 10353-10359
    • (2013) J. Phys. Chem. C , vol.117 , pp. 10353-10359
    • Liu, H.1    Gao, J.2    Zhao, J.3
  • 14
    • 84884304505 scopus 로고    scopus 로고
    • First-principles identifications of superstructures of germanene on Ag(111) surface and h-BN substrate
    • Li, L.; Zhao, M. First-principles identifications of superstructures of germanene on Ag(111) surface and h-BN substrate Phys. Chem. Chem. Phys. 2013, 15, 16853-16863
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 16853-16863
    • Li, L.1    Zhao, M.2
  • 15
    • 84887984786 scopus 로고    scopus 로고
    • Weak interaction between germanene and GaAs(0001) by H intercalation: A route to exfoliation
    • Kaloni, T. P.; Schwingenschlögl, U. Weak interaction between germanene and GaAs(0001) by H intercalation: A route to exfoliation J. Appl. Phys. 2013, 114, 184307
    • (2013) J. Appl. Phys. , vol.114 , pp. 184307
    • Kaloni, T.P.1    Schwingenschlögl, U.2
  • 16
    • 84864475146 scopus 로고    scopus 로고
    • Valley-polarized metals and quantum anomalous Hall effect in silicene
    • Ezawa, M. Valley-polarized metals and quantum anomalous Hall effect in silicene Phys. Rev. Lett. 2012, 109, 055502
    • (2012) Phys. Rev. Lett. , vol.109 , pp. 055502
    • Ezawa, M.1
  • 17
    • 84893115425 scopus 로고    scopus 로고
    • Prediction of a quantum anomalous Hall state in Co-decorated silicene
    • Kaloni, T. P.; Singh, N.; Schwingenschlögl, U. Prediction of a quantum anomalous Hall state in Co-decorated silicene Phys. Rev. B 2014, 89, 035409
    • (2014) Phys. Rev. B , vol.89 , pp. 035409
    • Kaloni, T.P.1    Singh, N.2    Schwingenschlögl, U.3
  • 18
    • 84908591510 scopus 로고    scopus 로고
    • Tuning the structural, electronic, and magnetic properties of germanene by the adsorption of 3d transition metal atoms
    • Kaloni, T. P. Tuning the structural, electronic, and magnetic properties of germanene by the adsorption of 3d transition metal atoms J. Phys. Chem. C 2014, 118, 25200-25208
    • (2014) J. Phys. Chem. C , vol.118 , pp. 25200-25208
    • Kaloni, T.P.1
  • 22
    • 84892761366 scopus 로고    scopus 로고
    • Effective bandgap engineering in wrinkled germanane via tiny electric field
    • Ma, Y.; Dai, Y.; Lu, Y.-B.; Huang, B. Effective bandgap engineering in wrinkled germanane via tiny electric field J. Mater. Chem. C 2014, 2, 1125-1130
    • (2014) J. Mater. Chem. C , vol.2 , pp. 1125-1130
    • Ma, Y.1    Dai, Y.2    Lu, Y.-B.3    Huang, B.4
  • 23
    • 84863821551 scopus 로고    scopus 로고
    • Evidence of silicene in honeycomb structures of silicon on Ag(111)
    • Feng, B.; Ding, Z.; Meng, S.; Yao, Y.; He, X.; Cheng, P.; Chen, L.; Wu, K. Evidence of silicene in honeycomb structures of silicon on Ag(111) Nano Lett. 2012, 12, 3507-3511
    • (2012) Nano Lett. , vol.12 , pp. 3507-3511
    • Feng, B.1    Ding, Z.2    Meng, S.3    Yao, Y.4    He, X.5    Cheng, P.6    Chen, L.7    Wu, K.8
  • 27
    • 84907200772 scopus 로고    scopus 로고
    • Germanene: A novel two-dimensional germanium allotrope akin to graphene and silicene
    • Dávila, M. E.; Xian, L.; Cahangirov, S.; Rubio, A.; Lay, L. L. Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene New J. Phys. 2014, 16, 095002
    • (2014) New J. Phys. , vol.16 , pp. 095002
    • Dávila, M.E.1    Xian, L.2    Cahangirov, S.3    Rubio, A.4    Lay, L.L.5
  • 29
    • 84896884251 scopus 로고    scopus 로고
    • Improving the stability and optical properties of germanane via one-step covalent methyl-termination
    • Jiang, S.; Butler, S.; Bianco, E.; Restrepo, O. D.; Windl, W.; Goldberger, J. E. Improving the stability and optical properties of germanane via one-step covalent methyl-termination Nat. Commun. 2014, 5, 3389
    • (2014) Nat. Commun. , vol.5 , pp. 3389
    • Jiang, S.1    Butler, S.2    Bianco, E.3    Restrepo, O.D.4    Windl, W.5    Goldberger, J.E.6
  • 30
    • 84894225033 scopus 로고    scopus 로고
    • Structures and chemical properties of silicene: Unlike graphene
    • Jose, D.; Datta, A. Structures and chemical properties of silicene: unlike graphene Acc. Chem. Res. 2014, 47, 593-602
    • (2014) Acc. Chem. Res. , vol.47 , pp. 593-602
    • Jose, D.1    Datta, A.2
  • 31
    • 84872415682 scopus 로고    scopus 로고
    • Au-decorated silicene: Design of a high-activity catalyst toward CO oxidation
    • Li, C.; Yang, S.; Li, S.-S.; Xia, J.-B.; Li, J. Au-decorated silicene: design of a high-activity catalyst toward CO oxidation J. Phys. Chem. C 2013, 117, 483-488
    • (2013) J. Phys. Chem. C , vol.117 , pp. 483-488
    • Li, C.1    Yang, S.2    Li, S.-S.3    Xia, J.-B.4    Li, J.5
  • 33
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 34
    • 0001475454 scopus 로고    scopus 로고
    • Toward reliable density functional methods without adjustable parameters: The PBE0 model
    • Adamo, C.; Barone, V. Toward reliable density functional methods without adjustable parameters: the PBE0 model J. Chem. Phys. 1999, 110, 6158-6170
    • (1999) J. Chem. Phys. , vol.110 , pp. 6158-6170
    • Adamo, C.1    Barone, V.2
  • 35
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III the role of exact exchange
    • Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 1993, 98, 5648-5652
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 36
    • 70450206724 scopus 로고    scopus 로고
    • Gaussian, Inc. Wallingford, CT
    • Frisch, M. J.; Gaussian 09; Gaussian, Inc.: Wallingford, CT, 2009.
    • (2009) Gaussian 09
    • Frisch, M.J.1
  • 37
    • 79953786275 scopus 로고    scopus 로고
    • Structures and electronic properties of silicene clusters: A promising material for FET and hydrogen storage
    • Jose, D.; Datta, A. Structures and electronic properties of silicene clusters: a promising material for FET and hydrogen storage Phys. Chem. Chem. Phys. 2011, 13, 7304-7311
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 7304-7311
    • Jose, D.1    Datta, A.2
  • 38
    • 84857702775 scopus 로고    scopus 로고
    • Electrically tunable band gap in silicene
    • Drummond, N. D.; Zlyomi, V.; Falko, V. I. Electrically tunable band gap in silicene Phys. Rev. B 2012, 85, 075423
    • (2012) Phys. Rev. B , vol.85 , pp. 075423
    • Drummond, N.D.1    Zlyomi, V.2    Falko, V.I.3
  • 39
    • 35348906888 scopus 로고
    • Gaussian basis functions for use in molecular calculations. III. Contraction of (10s6p) atomic basis sets for the first-row atoms
    • Dunning, T. H., Jr. Gaussian basis functions for use in molecular calculations. III. Contraction of (10s6p) atomic basis sets for the first-row atoms J. Chem. Phys. 1971, 55, 716-723
    • (1971) J. Chem. Phys. , vol.55 , pp. 716-723
    • Dunning, Jr.T.H.1
  • 40
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27, 1787-1799
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 41
    • 70349568754 scopus 로고    scopus 로고
    • QUANTUM ESPRESSO: A Modular and open-source software project for quantum simulations of materials
    • Giannozzi, P. QUANTUM ESPRESSO: A Modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter 2009, 21, 395502
    • (2009) J. Phys.: Condens. Matter , vol.21 , pp. 395502
    • Giannozzi, P.1
  • 42
    • 0037780883 scopus 로고
    • A second order multiconfiguration SCF procedure with optimum convergence
    • Werner, H.-J.; Knowles, P. J. A second order multiconfiguration SCF procedure with optimum convergence J. Chem. Phys. 1985, 82, 5053-5063
    • (1985) J. Chem. Phys. , vol.82 , pp. 5053-5063
    • Werner, H.-J.1    Knowles, P.J.2
  • 43
    • 5944242677 scopus 로고
    • An Efficient second-order MC SCF method for long configuration expansions
    • Knowles, P. J.; Werner, H.-J. An Efficient second-order MC SCF method for long configuration expansions Chem. Phys. Lett. 1985, 115, 259-267
    • (1985) Chem. Phys. Lett. , vol.115 , pp. 259-267
    • Knowles, P.J.1    Werner, H.-J.2
  • 44
    • 0039209924 scopus 로고
    • Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
    • Schäfer, A.; Huber, C.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr J. Chem. Phys. 1994, 100, 5829-5835
    • (1994) J. Chem. Phys. , vol.100 , pp. 5829-5835
    • Schäfer, A.1    Huber, C.2    Ahlrichs, R.3
  • 47
    • 36448999950 scopus 로고
    • The equation of motion coupledcluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
    • Stanton, J. F.; Bartlett, R. J. The equation of motion coupledcluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties J. Chem. Phys. 1993, 98, 7029-7039
    • (1993) J. Chem. Phys. , vol.98 , pp. 7029-7039
    • Stanton, J.F.1    Bartlett, R.J.2
  • 50
    • 1242271354 scopus 로고    scopus 로고
    • New progress in the chemistry of stable metallaaromatic compounds of heavier group 14 elements
    • Tokitoh, N. New progress in the chemistry of stable metallaaromatic compounds of heavier group 14 elements Acc. Chem. Res. 2004, 37, 86-94
    • (2004) Acc. Chem. Res. , vol.37 , pp. 86-94
    • Tokitoh, N.1
  • 51
    • 77149121475 scopus 로고    scopus 로고
    • Structures and electronic properties of Si-substituted benzenes and their transition-metal complexes
    • Mohan, V.; Datta, A. Structures and electronic properties of Si-substituted benzenes and their transition-metal complexes J. Phys. Chem. Lett. 2010, 1, 136-140
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 136-140
    • Mohan, V.1    Datta, A.2
  • 52
    • 84866872504 scopus 로고    scopus 로고
    • 6 (n = 0-6) series: When do silabenzenes become planar and global minima?
    • 6 (n = 0-6) series: When do silabenzenes become planar and global minima? J. Phys. Chem. A 2012, 116, 9591-9598
    • (2012) J. Phys. Chem. A , vol.116 , pp. 9591-9598
    • Ivanov, A.S.1    Boldyrev, A.I.2
  • 53
    • 84863925310 scopus 로고    scopus 로고
    • Pseudo Jahn-Teller origin of nonplanarity and rectangular-ring structure of tetrafluorocyclobutadiene
    • Liu, Y.; Bersuker, I. B.; Garcia-Fernandez, P.; Boggs, J. E. Pseudo Jahn-Teller origin of nonplanarity and rectangular-ring structure of tetrafluorocyclobutadiene J. Phys. Chem. A 2012, 116, 7564-7570
    • (2012) J. Phys. Chem. A , vol.116 , pp. 7564-7570
    • Liu, Y.1    Bersuker, I.B.2    Garcia-Fernandez, P.3    Boggs, J.E.4
  • 54
    • 84875162154 scopus 로고    scopus 로고
    • Pseudo-Jahn-Teller effect - A two-state paradigm in formation, deformation, and transformation of molecular systems and solids
    • Bersuker, I. B. Pseudo-Jahn-Teller effect-A two-state paradigm in formation, deformation, and transformation of molecular systems and solids Chem. Rev. 2013, 113, 1351-1390
    • (2013) Chem. Rev. , vol.113 , pp. 1351-1390
    • Bersuker, I.B.1
  • 55
    • 84870266149 scopus 로고    scopus 로고
    • Understanding of the buckling distortions in silicene
    • Jose, D.; Datta, A. Understanding of the buckling distortions in silicene J. Phys. Chem. C 2012, 116, 24639-24648
    • (2012) J. Phys. Chem. C , vol.116 , pp. 24639-24648
    • Jose, D.1    Datta, A.2
  • 56
    • 84902481244 scopus 로고    scopus 로고
    • Structures and electronic properties of heavier congeners of disk like molecules:(Si, Ge) sulflower and (Si, Ge) olympicene
    • Mandal, T. K.; Jose, D.; Nijamudheen, A.; Datta, A. Structures and electronic properties of heavier congeners of disk like molecules:(Si, Ge) sulflower and (Si, Ge) olympicene J. Phys. Chem. C 2014, 118, 12115-12120
    • (2014) J. Phys. Chem. C , vol.118 , pp. 12115-12120
    • Mandal, T.K.1    Jose, D.2    Nijamudheen, A.3    Datta, A.4
  • 61
    • 0042451070 scopus 로고
    • 2: A molecule with a low-lying monobridged equilibrium geometry
    • 2: A molecule with a low-lying monobridged equilibrium geometry J. Am. Chem. Soc. 1993, 115, 6901-6903
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 6901-6903
    • Palágyi, Z.1    Kapuy, E.2
  • 62
    • 0037152952 scopus 로고    scopus 로고
    • HOMO-LUMO Gap as an index of molecular size and structure for polycyclic aromatic hydrocarbons (PAHs) and asphaltenes: A theoretical study. i
    • Ruiz-Morales, Y. HOMO-LUMO Gap as an index of molecular size and structure for polycyclic aromatic hydrocarbons (PAHs) and asphaltenes: A theoretical study. I J. Phys. Chem. A 2002, 106, 11283-11308
    • (2002) J. Phys. Chem. A , vol.106 , pp. 11283-11308
    • Ruiz-Morales, Y.1
  • 63
    • 34247208128 scopus 로고    scopus 로고
    • Electron and hole mobilities in polymorphs of benzene and naphthalene: Role of intermolecular interactions
    • Datta, A.; Mohakud, S.; Pati, S. K. Electron and hole mobilities in polymorphs of benzene and naphthalene: Role of intermolecular interactions J. Chem. Phys. 2007, 126, 144710
    • (2007) J. Chem. Phys. , vol.126 , pp. 144710
    • Datta, A.1    Mohakud, S.2    Pati, S.K.3
  • 64
    • 21144473420 scopus 로고
    • Electron transfer reactions in chemistry. Theory and experiment
    • Marcus, R. A. Electron transfer reactions in chemistry. Theory and experiment Rev. Mod. Phys. 1993, 65, 599-610
    • (1993) Rev. Mod. Phys. , vol.65 , pp. 599-610
    • Marcus, R.A.1
  • 65
    • 34548653295 scopus 로고    scopus 로고
    • Aromaticity of group 14 organometallics: Experimental aspects
    • Lee, V. Y.; Sekiguchi, A. Aromaticity of group 14 organometallics: experimental aspects Angew. Chem., Int. Ed. 2007, 46, 6596-6620
    • (2007) Angew. Chem., Int. Ed. , vol.46 , pp. 6596-6620
    • Lee, V.Y.1    Sekiguchi, A.2
  • 66
    • 33947483256 scopus 로고
    • J. III- Bond energies
    • Benson, S. W. J. III- Bond energies Chem. Educ. 1965, 42, 502-518
    • (1965) Chem. Educ. , vol.42 , pp. 502-518
    • Benson, S.W.1


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