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Volumn 7, Issue 4, 2016, Pages 653-659

Nonradiative Electron-Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRON-PHONON INTERACTIONS; ELECTRONS; ENERGY DISSIPATION; LUMINESCENCE; MONOLAYERS; PHONONS; PHOSPHORUS; SEMICONDUCTOR DEVICES; TIME DOMAIN ANALYSIS;

EID: 84959019518     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.6b00001     Document Type: Article
Times cited : (102)

References (72)
  • 1
    • 84898060562 scopus 로고    scopus 로고
    • Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility
    • Liu, H.; Neal, A. T.; Zhu, Z.; Luo, Z.; Xu, X.; Tománek, D.; Ye, P. D. Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility ACS Nano 2014, 8, 4033-4041 10.1021/nn501226z
    • (2014) ACS Nano , vol.8 , pp. 4033-4041
    • Liu, H.1    Neal, A.T.2    Zhu, Z.3    Luo, Z.4    Xu, X.5    Tománek, D.6    Ye, P.D.7
  • 3
    • 84910147904 scopus 로고    scopus 로고
    • Electronic Bandgap and Edge Reconstruction in Phosphorene Materials
    • Liang, L.; Wang, J.; Lin, W.; Sumpter, B. G.; Meunier, V.; Pan, M. Electronic Bandgap and Edge Reconstruction in Phosphorene Materials Nano Lett. 2014, 14, 6400-6406 10.1021/nl502892t
    • (2014) Nano Lett. , vol.14 , pp. 6400-6406
    • Liang, L.1    Wang, J.2    Lin, W.3    Sumpter, B.G.4    Meunier, V.5    Pan, M.6
  • 4
    • 84908255731 scopus 로고    scopus 로고
    • Extraordinary Photoluminescence and Strong Temperature/Angle-Dependent Raman Responses in Few-Layer Phosphorene
    • Zhang, S.; Yang, J.; Xu, R.; Wang, F.; Li, W.; Ghufran, M.; Zhang, Y.-W.; Yu, Z.; Zhang, G.; Qin, Q. et al. Extraordinary Photoluminescence and Strong Temperature/Angle-Dependent Raman Responses in Few-Layer Phosphorene ACS Nano 2014, 8, 9590-9596 10.1021/nn503893j
    • (2014) ACS Nano , vol.8 , pp. 9590-9596
    • Zhang, S.1    Yang, J.2    Xu, R.3    Wang, F.4    Li, W.5    Ghufran, M.6    Zhang, Y.-W.7    Yu, Z.8    Zhang, G.9    Qin, Q.10
  • 5
    • 36849127417 scopus 로고
    • Electrical and Optical Properties of Crystalline Black Phosphorus
    • Warschauer, D. Electrical and Optical Properties of Crystalline Black Phosphorus J. Appl. Phys. 1963, 34, 1853-1860 10.1063/1.1729699
    • (1963) J. Appl. Phys. , vol.34 , pp. 1853-1860
    • Warschauer, D.1
  • 6
    • 84904616293 scopus 로고    scopus 로고
    • High-Mobility Transport Anisotropy and Linear Dichroism in Few-Layer Black Phosphorus
    • Qiao, J.; Kong, X.; Hu, Z.-X.; Yang, F.; Ji, W. High-Mobility Transport Anisotropy and Linear Dichroism in Few-Layer Black Phosphorus Nat. Commun. 2014, 5, 4475 10.1038/ncomms5475
    • (2014) Nat. Commun. , vol.5 , pp. 4475
    • Qiao, J.1    Kong, X.2    Hu, Z.-X.3    Yang, F.4    Ji, W.5
  • 11
    • 84910121398 scopus 로고    scopus 로고
    • Black Phosphorus Photodetector for Multispectral, High-Resolution Imaging
    • Engel, M.; Steiner, M.; Avouris, P. Black Phosphorus Photodetector for Multispectral, High-Resolution Imaging Nano Lett. 2014, 14, 6414-6417 10.1021/nl502928y
    • (2014) Nano Lett. , vol.14 , pp. 6414-6417
    • Engel, M.1    Steiner, M.2    Avouris, P.3
  • 12
    • 84938741763 scopus 로고    scopus 로고
    • Polarization-Sensitive Broadband Photodetector using a Black Phosphorus Vertical p-n Junction
    • Yuan, H.; Liu, X.; Afshinmanesh, F.; Li, W.; Xu, G.; Sun, J.; Lian, B.; Curto, A. G.; Ye, G.; Hikita, Y. et al. Polarization-Sensitive Broadband Photodetector using a Black Phosphorus Vertical p-n Junction Nat. Nanotechnol. 2015, 10, 707-713 10.1038/nnano.2015.112
    • (2015) Nat. Nanotechnol. , vol.10 , pp. 707-713
    • Yuan, H.1    Liu, X.2    Afshinmanesh, F.3    Li, W.4    Xu, G.5    Sun, J.6    Lian, B.7    Curto, A.G.8    Ye, G.9    Hikita, Y.10
  • 13
    • 84904707277 scopus 로고    scopus 로고
    • Rediscovering Black Phosphorus as an Anisotropic Layered Material for Optoelectronics and Electronics
    • Xia, F.; Wang, H.; Jia, Y. Rediscovering Black Phosphorus as an Anisotropic Layered Material for Optoelectronics and Electronics Nat. Commun. 2014, 5, 4458 10.1038/ncomms5458
    • (2014) Nat. Commun. , vol.5 , pp. 4458
    • Xia, F.1    Wang, H.2    Jia, Y.3
  • 15
    • 84924905101 scopus 로고    scopus 로고
    • Production of Few-Layer Phosphorene by Liquid Exfoliation of Black Phosphorus
    • Brent, J. R.; Savjani, N.; Lewis, E. A.; Haigh, S. J.; Lewis, D. J.; OBrien, P. Production of Few-Layer Phosphorene by Liquid Exfoliation of Black Phosphorus Chem. Commun. 2014, 50, 13338-13341 10.1039/C4CC05752J
    • (2014) Chem. Commun. , vol.50 , pp. 13338-13341
    • Brent, J.R.1    Savjani, N.2    Lewis, E.A.3    Haigh, S.J.4    Lewis, D.J.5    OBrien, P.6
  • 16
    • 84934949572 scopus 로고    scopus 로고
    • Exceptional and Anisotropic Transport Properties of Photocarriers in Black Phosphorus
    • He, J.; He, D.; Wang, Y.; Cui, Q.; Bellus, M. Z.; Chiu, H.-Y.; Zhao, H. Exceptional and Anisotropic Transport Properties of Photocarriers in Black Phosphorus ACS Nano 2015, 9, 6436-6442 10.1021/acsnano.5b02104
    • (2015) ACS Nano , vol.9 , pp. 6436-6442
    • He, J.1    He, D.2    Wang, Y.3    Cui, Q.4    Bellus, M.Z.5    Chiu, H.-Y.6    Zhao, H.7
  • 17
    • 84936792003 scopus 로고    scopus 로고
    • Dynamical Evolution of Anisotropic Response in Black Phosphorus under Ultrafast Photoexcitation
    • Ge, S.; Li, C.; Zhang, Z.; Zhang, C.; Zhang, Y.; Qiu, J.; Wang, Q.; Liu, J.; Jia, S.; Feng, J. et al. Dynamical Evolution of Anisotropic Response in Black Phosphorus under Ultrafast Photoexcitation Nano Lett. 2015, 15, 4650-4656 10.1021/acs.nanolett.5b01409
    • (2015) Nano Lett. , vol.15 , pp. 4650-4656
    • Ge, S.1    Li, C.2    Zhang, Z.3    Zhang, C.4    Zhang, Y.5    Qiu, J.6    Wang, Q.7    Liu, J.8    Jia, S.9    Feng, J.10
  • 18
    • 84940055543 scopus 로고    scopus 로고
    • Carrier dynamics and transient photobleaching in thin layers of black phosphorus
    • Suess, R. J.; Jadidi, M. M.; Murphy, T. E.; Mittendorff, M. Carrier dynamics and transient photobleaching in thin layers of black phosphorus Appl. Phys. Lett. 2015, 107, 081103 10.1063/1.4929403
    • (2015) Appl. Phys. Lett. , vol.107 , pp. 081103
    • Suess, R.J.1    Jadidi, M.M.2    Murphy, T.E.3    Mittendorff, M.4
  • 20
    • 84922698272 scopus 로고    scopus 로고
    • Switching a Normal Insulator into a Topological Insulator via Electric Field with Application to Phosphorene
    • Liu, Q.; Zhang, X.; Abdalla, L. B.; Fazzio, A.; Zunger, A. Switching a Normal Insulator into a Topological Insulator via Electric Field with Application to Phosphorene Nano Lett. 2015, 15, 1222-1228 10.1021/nl5043769
    • (2015) Nano Lett. , vol.15 , pp. 1222-1228
    • Liu, Q.1    Zhang, X.2    Abdalla, L.B.3    Fazzio, A.4    Zunger, A.5
  • 21
    • 84906087819 scopus 로고    scopus 로고
    • Strain and Orientation Modulated Bandgaps and Effective Masses of Phosphorene Nanoribbons
    • Han, X.; Morgan Stewart, H.; Shevlin, S. A.; Catlow, C. R. A.; Guo, Z. X. Strain and Orientation Modulated Bandgaps and Effective Masses of Phosphorene Nanoribbons Nano Lett. 2014, 14, 4607-4614 10.1021/nl501658d
    • (2014) Nano Lett. , vol.14 , pp. 4607-4614
    • Han, X.1    Morgan Stewart, H.2    Shevlin, S.A.3    Catlow, C.R.A.4    Guo, Z.X.5
  • 22
    • 84942018138 scopus 로고    scopus 로고
    • Vacancy and Doping States in Monolayer and bulk Black Phosphorus
    • Guo, Y.; Robertson, J. Vacancy and Doping States in Monolayer and bulk Black Phosphorus Sci. Rep. 2015, 5, 14165 10.1038/srep14165
    • (2015) Sci. Rep. , vol.5 , pp. 14165
    • Guo, Y.1    Robertson, J.2
  • 23
    • 84934877853 scopus 로고    scopus 로고
    • Structures, Stabilities, and Electronic Properties of Defects in Monolayer Black Phosphorus
    • Li, X.-B.; Guo, P.; Cao, T.-F.; Liu, H.; Lau, W.-M.; Liu, L.-M. Structures, Stabilities, and Electronic Properties of Defects in Monolayer Black Phosphorus Sci. Rep. 2015, 5, 10848 10.1038/srep10848
    • (2015) Sci. Rep. , vol.5 , pp. 10848
    • Li, X.-B.1    Guo, P.2    Cao, T.-F.3    Liu, H.4    Lau, W.-M.5    Liu, L.-M.6
  • 25
    • 13044304431 scopus 로고
    • Molecular Dynamics with Electronic Transitions
    • Tully, J. C. Molecular Dynamics with Electronic Transitions J. Chem. Phys. 1990, 93, 1061-1071 10.1063/1.459170
    • (1990) J. Chem. Phys. , vol.93 , pp. 1061-1071
    • Tully, J.C.1
  • 26
    • 28844431580 scopus 로고    scopus 로고
    • Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics
    • Craig, C. F.; Duncan, W. R.; Prezhdo, O. V. Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics Phys. Rev. Lett. 2005, 95, 163001 10.1103/PhysRevLett.95.163001
    • (2005) Phys. Rev. Lett. , vol.95 , pp. 163001
    • Craig, C.F.1    Duncan, W.R.2    Prezhdo, O.V.3
  • 27
    • 0042113153 scopus 로고
    • Self-Consistent Equations Including Exchange and Correlation Effects
    • Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. A1133-A1138
    • Kohn, W.1    Sham, L.J.2
  • 28
    • 84958952000 scopus 로고    scopus 로고
    • Theory of Nonadiabatic Electron Dynamics in Nanomaterials
    • Bhushan, B. Springer: Dordrecht, The Netherlands
    • Akimov, A.; Prezhdo, O. Theory of Nonadiabatic Electron Dynamics in Nanomaterials. In Encyclopedia of Nanotechnology; Bhushan, B., Ed.; Springer: Dordrecht, The Netherlands, 2015; 1-20.
    • (2015) Encyclopedia of Nanotechnology , pp. 1-20
    • Akimov, A.1    Prezhdo, O.2
  • 29
    • 84887843206 scopus 로고    scopus 로고
    • The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
    • Akimov, A. V.; Prezhdo, O. V. The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems J. Chem. Theory Comput. 2013, 9, 4959-4972 10.1021/ct400641n
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 4959-4972
    • Akimov, A.V.1    Prezhdo, O.V.2
  • 30
    • 84894205323 scopus 로고    scopus 로고
    • Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction
    • Akimov, A. V.; Prezhdo, O. V. Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction J. Chem. Theory Comput. 2014, 10, 789-804 10.1021/ct400934c
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 789-804
    • Akimov, A.V.1    Prezhdo, O.V.2
  • 31
    • 84890600480 scopus 로고    scopus 로고
    • Defects Are Needed for Fast Photo-Induced Electron Transfer from a Nanocrystal to a Molecule: Time-Domain Ab Initio Analysis
    • Long, R.; English, N. J.; Prezhdo, O. V. Defects Are Needed for Fast Photo-Induced Electron Transfer from a Nanocrystal to a Molecule: Time-Domain Ab Initio Analysis J. Am. Chem. Soc. 2013, 135, 18892-18900 10.1021/ja408936j
    • (2013) J. Am. Chem. Soc. , vol.135 , pp. 18892-18900
    • Long, R.1    English, N.J.2    Prezhdo, O.V.3
  • 32
    • 84896530636 scopus 로고    scopus 로고
    • Instantaneous Generation of Charge-Separated State on TiO2 Surface Sensitized with Plasmonic Nanoparticles
    • Long, R.; Prezhdo, O. V. Instantaneous Generation of Charge-Separated State on TiO2 Surface Sensitized with Plasmonic Nanoparticles J. Am. Chem. Soc. 2014, 136, 4343-4354 10.1021/ja5001592
    • (2014) J. Am. Chem. Soc. , vol.136 , pp. 4343-4354
    • Long, R.1    Prezhdo, O.V.2
  • 33
    • 84865663002 scopus 로고    scopus 로고
    • Photo-induced Charge Separation across the Graphene-TiO2 Interface Is Faster than Energy Losses: A Time-Domain ab Initio Analysis
    • Long, R.; English, N. J.; Prezhdo, O. V. Photo-induced Charge Separation across the Graphene-TiO2 Interface Is Faster than Energy Losses: A Time-Domain ab Initio Analysis J. Am. Chem. Soc. 2012, 134, 14238-14248 10.1021/ja3063953
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 14238-14248
    • Long, R.1    English, N.J.2    Prezhdo, O.V.3
  • 34
    • 81855199869 scopus 로고    scopus 로고
    • Ab Initio Nonadiabatic Molecular Dynamics of the Ultrafast Electron Injection from a PbSe Quantum Dot into the TiO2 Surface
    • Long, R.; Prezhdo, O. V. Ab Initio Nonadiabatic Molecular Dynamics of the Ultrafast Electron Injection from a PbSe Quantum Dot into the TiO2 Surface J. Am. Chem. Soc. 2011, 133, 19240-19249 10.1021/ja2085806
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 19240-19249
    • Long, R.1    Prezhdo, O.V.2
  • 35
    • 84902276839 scopus 로고    scopus 로고
    • Asymmetry in the Electron and Hole Transfer at a Polymer-Carbon Nanotube Heterojunction
    • Long, R.; Prezhdo, O. V. Asymmetry in the Electron and Hole Transfer at a Polymer-Carbon Nanotube Heterojunction Nano Lett. 2014, 14, 3335-3341 10.1021/nl500792a
    • (2014) Nano Lett. , vol.14 , pp. 3335-3341
    • Long, R.1    Prezhdo, O.V.2
  • 36
    • 84936887943 scopus 로고    scopus 로고
    • Time-Domain Ab Initio Analysis of Excitation Dynamics in a Quantum Dot/Polymer Hybrid: Atomistic Description Rationalizes Experiment
    • Long, R.; Prezhdo, O. V. Time-Domain Ab Initio Analysis of Excitation Dynamics in a Quantum Dot/Polymer Hybrid: Atomistic Description Rationalizes Experiment Nano Lett. 2015, 15, 4274-4281 10.1021/nl5046268
    • (2015) Nano Lett. , vol.15 , pp. 4274-4281
    • Long, R.1    Prezhdo, O.V.2
  • 37
    • 84897990881 scopus 로고    scopus 로고
    • Dimensionality of Nanoscale TiO2 Determines the Mechanism of Photoinduced Electron Injection from a CdSe Nanoparticle
    • Tafen, D. N.; Long, R.; Prezhdo, O. V. Dimensionality of Nanoscale TiO2 Determines the Mechanism of Photoinduced Electron Injection from a CdSe Nanoparticle Nano Lett. 2014, 14, 1790-1796 10.1021/nl404352a
    • (2014) Nano Lett. , vol.14 , pp. 1790-1796
    • Tafen, D.N.1    Long, R.2    Prezhdo, O.V.3
  • 38
    • 61449199694 scopus 로고    scopus 로고
    • Ab Initio Study of Phonon-Induced Dephasing of Electronic Excitations in Narrow Graphene Nanoribbons
    • Habenicht, B. F.; Kalugin, O. N.; Prezhdo, O. V. Ab Initio Study of Phonon-Induced Dephasing of Electronic Excitations in Narrow Graphene Nanoribbons Nano Lett. 2008, 8, 2510-2516 10.1021/nl801556n
    • (2008) Nano Lett. , vol.8 , pp. 2510-2516
    • Habenicht, B.F.1    Kalugin, O.N.2    Prezhdo, O.V.3
  • 39
    • 33646590004 scopus 로고    scopus 로고
    • Time-Domain Ab Initio Simulation of Electron and Hole Relaxation Dynamics in a Single-Wall Semiconducting Carbon Nanotube
    • Habenicht, B. F.; Craig, C. F.; Prezhdo, O. V. Time-Domain Ab Initio Simulation of Electron and Hole Relaxation Dynamics in a Single-Wall Semiconducting Carbon Nanotube Phys. Rev. Lett. 2006, 96, 187401 10.1103/PhysRevLett.96.187401
    • (2006) Phys. Rev. Lett. , vol.96 , pp. 187401
    • Habenicht, B.F.1    Craig, C.F.2    Prezhdo, O.V.3
  • 40
    • 84924614919 scopus 로고    scopus 로고
    • Auger-Mediated Electron Relaxation Is Robust to Deep Hole Traps: Time-Domain Ab Initio Study of CdSe Quantum Dots
    • Trivedi, D. J.; Wang, L.; Prezhdo, O. V. Auger-Mediated Electron Relaxation Is Robust to Deep Hole Traps: Time-Domain Ab Initio Study of CdSe Quantum Dots Nano Lett. 2015, 15, 2086-2091 10.1021/nl504982k
    • (2015) Nano Lett. , vol.15 , pp. 2086-2091
    • Trivedi, D.J.1    Wang, L.2    Prezhdo, O.V.3
  • 41
    • 84874909571 scopus 로고    scopus 로고
    • Extremely Long Nonradiative Relaxation of Photoexcited Graphane Is Greatly Accelerated by Oxidation: Time-Domain Ab Initio Study
    • Nelson, T. R.; Prezhdo, O. V. Extremely Long Nonradiative Relaxation of Photoexcited Graphane Is Greatly Accelerated by Oxidation: Time-Domain Ab Initio Study J. Am. Chem. Soc. 2013, 135, 3702-3710 10.1021/ja400033g
    • (2013) J. Am. Chem. Soc. , vol.135 , pp. 3702-3710
    • Nelson, T.R.1    Prezhdo, O.V.2
  • 42
    • 84878928384 scopus 로고    scopus 로고
    • Nonadiabatic Dynamics of Positive Charge during Photocatalytic Water Splitting on GaN(10-10) Surface: Charge Localization Governs Splitting Efficiency
    • Akimov, A. V.; Muckerman, J. T.; Prezhdo, O. V. Nonadiabatic Dynamics of Positive Charge during Photocatalytic Water Splitting on GaN(10-10) Surface: Charge Localization Governs Splitting Efficiency J. Am. Chem. Soc. 2013, 135, 8682-8691 10.1021/ja4029395
    • (2013) J. Am. Chem. Soc. , vol.135 , pp. 8682-8691
    • Akimov, A.V.1    Muckerman, J.T.2    Prezhdo, O.V.3
  • 43
    • 84893471849 scopus 로고    scopus 로고
    • Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface
    • Akimov, A. V.; Prezhdo, O. V. Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface J. Am. Chem. Soc. 2014, 136, 1599-1608 10.1021/ja411800n
    • (2014) J. Am. Chem. Soc. , vol.136 , pp. 1599-1608
    • Akimov, A.V.1    Prezhdo, O.V.2
  • 44
    • 22944431844 scopus 로고    scopus 로고
    • Mixed quantum-classical equilibrium
    • Parandekar, P. V.; Tully, J. C. Mixed quantum-classical equilibrium J. Chem. Phys. 2005, 122, 094102 10.1063/1.1856460
    • (2005) J. Chem. Phys. , vol.122 , pp. 094102
    • Parandekar, P.V.1    Tully, J.C.2
  • 45
    • 84879080540 scopus 로고    scopus 로고
    • Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
    • Akimov, A. V.; Neukirch, A. J.; Prezhdo, O. V. Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces Chem. Rev. 2013, 113, 4496-4565 10.1021/cr3004899
    • (2013) Chem. Rev. , vol.113 , pp. 4496-4565
    • Akimov, A.V.1    Neukirch, A.J.2    Prezhdo, O.V.3
  • 46
    • 79960338801 scopus 로고    scopus 로고
    • Quantum Correlated Electron Dynamics in a Quantum-Dot sensitized Solar Cell: Keldysh Function Approach
    • Dahnovsky, Y. Quantum Correlated Electron Dynamics in a Quantum-Dot sensitized Solar Cell: Keldysh Function Approach Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 83, 165306 10.1103/PhysRevB.83.165306
    • (2011) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.83 , pp. 165306
    • Dahnovsky, Y.1
  • 47
    • 84863318070 scopus 로고    scopus 로고
    • Correlated Electron Dynamics in Quantum-Dot Sensitized Solar Cell: Kadanoff-Baym versus Markovian Approach
    • Kolesov, G.; Dahnovsky, Y. Correlated Electron Dynamics in Quantum-Dot Sensitized Solar Cell: Kadanoff-Baym versus Markovian Approach Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 241309 10.1103/PhysRevB.85.241309
    • (2012) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.85 , pp. 241309
    • Kolesov, G.1    Dahnovsky, Y.2
  • 48
    • 0033737606 scopus 로고    scopus 로고
    • Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
    • Ben-Nun, M.; Quenneville, J.; Martínez, T. J. Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics J. Phys. Chem. A 2000, 104, 5161-5175 10.1021/jp994174i
    • (2000) J. Phys. Chem. A , vol.104 , pp. 5161-5175
    • Ben-Nun, M.1    Quenneville, J.2    Martínez, T.J.3
  • 49
    • 0001350761 scopus 로고    scopus 로고
    • Photoinduced electron transfer in mixed-valence compounds: Beyond the golden rule regime
    • Evans, D. G.; Nitzan, A.; Ratner, M. A. Photoinduced electron transfer in mixed-valence compounds: Beyond the golden rule regime J. Chem. Phys. 1998, 108, 6387-6393 10.1063/1.476045
    • (1998) J. Chem. Phys. , vol.108 , pp. 6387-6393
    • Evans, D.G.1    Nitzan, A.2    Ratner, M.A.3
  • 50
    • 31544454410 scopus 로고    scopus 로고
    • Quantum Simulation of a Hydrated Noradrenaline Analog with the Torsional Path Integral Method
    • Miller, T. F.; Clary, D. C. Quantum Simulation of a Hydrated Noradrenaline Analog with the Torsional Path Integral Method J. Phys. Chem. A 2006, 110, 731-740 10.1021/jp055108l
    • (2006) J. Phys. Chem. A , vol.110 , pp. 731-740
    • Miller, T.F.1    Clary, D.C.2
  • 51
    • 84886655560 scopus 로고    scopus 로고
    • Quantum-Classical Path Integral with Self-Consistent Solvent-Driven Reference Propagators
    • Banerjee, T.; Makri, N. Quantum-Classical Path Integral with Self-Consistent Solvent-Driven Reference Propagators J. Phys. Chem. B 2013, 117, 13357-13366 10.1021/jp4043123
    • (2013) J. Phys. Chem. B , vol.117 , pp. 13357-13366
    • Banerjee, T.1    Makri, N.2
  • 52
    • 84871218057 scopus 로고    scopus 로고
    • Correlated Electron-Nuclear Dynamics: Exact Factorization of the Molecular Wavefunction
    • Abedi, A.; Maitra, N. T.; Gross, E. K. U. Correlated Electron-Nuclear Dynamics: Exact Factorization of the Molecular Wavefunction J. Chem. Phys. 2012, 137, 22A530 10.1063/1.4745836
    • (2012) J. Chem. Phys. , vol.137 , pp. 22A530
    • Abedi, A.1    Maitra, N.T.2    Gross, E.K.U.3
  • 53
    • 0000365823 scopus 로고
    • Wave-Packet Dynamics within the Multiconfiguration Hartree Framework: General Aspects and Application to NOCl
    • Manthe, U.; Meyer, H. D.; Cederbaum, L. S. Wave-Packet Dynamics within the Multiconfiguration Hartree Framework: General Aspects and Application to NOCl J. Chem. Phys. 1992, 97, 3199-3213 10.1063/1.463007
    • (1992) J. Chem. Phys. , vol.97 , pp. 3199-3213
    • Manthe, U.1    Meyer, H.D.2    Cederbaum, L.S.3
  • 54
    • 0022004980 scopus 로고
    • Electron Transfers in Chemistry and Biology
    • Marcus, R. A.; Sutin, N. Electron Transfers in Chemistry and Biology Biochim. Biophys. Acta, Rev. Bioenerg. 1985, 811, 265-322 10.1016/0304-4173(85)90014-X
    • (1985) Biochim. Biophys. Acta, Rev. Bioenerg. , vol.811 , pp. 265-322
    • Marcus, R.A.1    Sutin, N.2
  • 55
    • 77949741603 scopus 로고    scopus 로고
    • Relaxation of Photoexcited Electrons at a Nanostructured Si(111) Surface
    • Kilin, D. S.; Micha, D. A. Relaxation of Photoexcited Electrons at a Nanostructured Si(111) Surface J. Phys. Chem. Lett. 2010, 1, 1073-1077 10.1021/jz100122f
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 1073-1077
    • Kilin, D.S.1    Micha, D.A.2
  • 56
    • 70350464014 scopus 로고    scopus 로고
    • Density Matrix Treatment of Combined Instantaneous and Delayed Dissipation for an Electronically Excited Adsorbate on a Solid Surface
    • Leathers, A. S.; Micha, D. A.; Kilin, D. S. Density Matrix Treatment of Combined Instantaneous and Delayed Dissipation for an Electronically Excited Adsorbate on a Solid Surface J. Chem. Phys. 2009, 131, 144106 10.1063/1.3246168
    • (2009) J. Chem. Phys. , vol.131 , pp. 144106
    • Leathers, A.S.1    Micha, D.A.2    Kilin, D.S.3
  • 57
    • 84901483466 scopus 로고    scopus 로고
    • Coherence Penalty Functional: A Simple Method for Adding Decoherence in Ehrenfest Dynamics
    • Akimov, A. V.; Long, R.; Prezhdo, O. V. Coherence Penalty Functional: A Simple Method for Adding Decoherence in Ehrenfest Dynamics J. Chem. Phys. 2014, 140, 194107 10.1063/1.4875702
    • (2014) J. Chem. Phys. , vol.140 , pp. 194107
    • Akimov, A.V.1    Long, R.2    Prezhdo, O.V.3
  • 58
    • 29844454069 scopus 로고    scopus 로고
    • Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors
    • Abuabara, S. G.; Rego, L. G. C.; Batista, V. S. Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors J. Am. Chem. Soc. 2005, 127, 18234-18242 10.1021/ja055185u
    • (2005) J. Am. Chem. Soc. , vol.127 , pp. 18234-18242
    • Abuabara, S.G.1    Rego, L.G.C.2    Batista, V.S.3
  • 59
    • 84871189256 scopus 로고    scopus 로고
    • Decoherence-induced surface hopping
    • Jaeger, H. M.; Fischer, S.; Prezhdo, O. V. Decoherence-induced surface hopping J. Chem. Phys. 2012, 137, 22A545 10.1063/1.4757100
    • (2012) J. Chem. Phys. , vol.137 , pp. 22A545
    • Jaeger, H.M.1    Fischer, S.2    Prezhdo, O.V.3
  • 60
    • 2442537377 scopus 로고    scopus 로고
    • Efficient Iterative Schemes for ab initio Total-Energy Calculations using a Plane-Wave Basis Set
    • Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for ab initio Total-Energy Calculations using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
    • (1996) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmüller, J.2
  • 62
    • 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 10.1103/PhysRevLett.77.3865
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 63
    • 33845518500 scopus 로고    scopus 로고
    • Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functionals
    • Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E. Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functionals J. Chem. Phys. 2006, 125, 224106 10.1063/1.2404663
    • (2006) J. Chem. Phys. , vol.125 , pp. 224106
    • Krukau, A.V.1    Vydrov, O.A.2    Izmaylov, A.F.3    Scuseria, G.E.4
  • 64
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid Functionals Based on a Screened Coulomb Potential
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215 10.1063/1.1564060
    • (2003) J. Chem. Phys. , vol.118 , pp. 8207-8215
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 65
    • 34547139312 scopus 로고    scopus 로고
    • Erratum: Hybrid Functionals Based on a Screened Coulomb Potential [J. Chem. Phys.118, 8207 (2003)]
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: Hybrid Functionals Based on a Screened Coulomb Potential [J. Chem. Phys.118, 8207 (2003)] J. Chem. Phys. 2006, 124, 219906 10.1063/1.2204597
    • (2006) J. Chem. Phys. , vol.124 , pp. 219906
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 66
    • 84899721921 scopus 로고    scopus 로고
    • Strain-Induced Gap Modification in Black Phosphorus
    • Rodin, A. S.; Carvalho, A.; Castro Neto, A. H. Strain-Induced Gap Modification in Black Phosphorus Phys. Rev. Lett. 2014, 112, 176801 10.1103/PhysRevLett.112.176801
    • (2014) Phys. Rev. Lett. , vol.112 , pp. 176801
    • Rodin, A.S.1    Carvalho, A.2    Castro Neto, A.H.3
  • 69
    • 30244439305 scopus 로고
    • Raman and Infrared Reflection Spectroscopy in Black Phosphorus
    • Sugai, S.; Shirotani, I. Raman and Infrared Reflection Spectroscopy in Black Phosphorus Solid State Commun. 1985, 53, 753-755 10.1016/0038-1098(85)90213-3
    • (1985) Solid State Commun. , vol.53 , pp. 753-755
    • Sugai, S.1    Shirotani, I.2
  • 70
    • 84907302878 scopus 로고    scopus 로고
    • Lattice Vibrational Modes and Raman Scattering Spectra of Strained Phosphorene
    • Fei, R.; Yang, L. Lattice Vibrational Modes and Raman Scattering Spectra of Strained Phosphorene Appl. Phys. Lett. 2014, 105, 083120 10.1063/1.4894273
    • (2014) Appl. Phys. Lett. , vol.105 , pp. 083120
    • Fei, R.1    Yang, L.2
  • 71
    • 25744461025 scopus 로고
    • The Energy Gap Law for Non-Radiative Decay in Large Molecules
    • Englman, R.; Jortner, J. The Energy Gap Law for Non-Radiative Decay in Large Molecules J. Lumin. 1970, 1, 134-142 10.1016/0022-2313(70)90029-3
    • (1970) J. Lumin. , vol.1 , pp. 134-142
    • Englman, R.1    Jortner, J.2
  • 72
    • 0001255362 scopus 로고    scopus 로고
    • Evaluation of Quantum Transition Rates from Quantum-Classical Molecular Dynamics Simulations
    • Prezhdo, O. V.; Rossky, P. J. Evaluation of Quantum Transition Rates from Quantum-Classical Molecular Dynamics Simulations J. Chem. Phys. 1997, 107, 5863-5878 10.1063/1.474312
    • (1997) J. Chem. Phys. , vol.107 , pp. 5863-5878
    • Prezhdo, O.V.1    Rossky, P.J.2


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