A Green’s Function Approach for Determining Surface Induced Broadening and Shifting of Molecular Energy Levels

Zelovich, Tamar; Hansen, Thorsten; Tuckerman, Mark E.

doi:10.1021/acs.nanolett.2c02910

A Green’s Function Approach for Determining Surface Induced Broadening and Shifting of Molecular Energy Levels

Journal Article · 16 December 2022 · Nano Letters

DOI:https://doi.org/10.1021/acs.nanolett.2c02910· OSTI ID:2421278

^[1]; ^[2]; ^[3]

Department of Chemistry, New York University (NYU), New York, New York10003, United States; OSTI
Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100Copenhagen Ø, Denmark
Department of Chemistry, New York University (NYU), New York, New York10003, United States; Courant Institute of Mathematical Sciences, New York University (NYU), New York, New York10003, United States; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai200062, China; Simons Center for Computational Physical Chemistry, New York University, New York, New York10003, United States

Not provided.

Research Organization:: Case Western Reserve Univ., Cleveland, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0019409

OSTI ID:: 2421278

Journal Information:: Nano Letters, Journal Name: Nano Letters Journal Issue: 24 Vol. 22; ISSN 1530-6984

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (67)

Time-dependent quantum transport: Direct analysis in the time domain Zhu, Yu; Maciejko, Joseph; Ji, Tao Physical Review B, Vol. 71, Issue 7 https://doi.org/10.1103/PhysRevB.71.075317	journal	February 2005
Electrode–electrolyte interfaces in lithium-based batteries Yu, Xingwen; Manthiram, Arumugam Energy & Environmental Science, Vol. 11, Issue 3 https://doi.org/10.1039/C7EE02555F	journal	January 2018
Interfering pathways in benzene: An analytical treatment Hansen, Thorsten; Solomon, Gemma C.; Andrews, David Q. The Journal of Chemical Physics, Vol. 131, Issue 19 https://doi.org/10.1063/1.3259548	journal	January 2009
State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions Zelovich, Tamar; Kronik, Leeor; Hod, Oded Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct500135e	journal	June 2014
Applicability of the wide-band limit in DFT-based molecular transport calculations Verzijl, C. J. O.; Seldenthuis, J. S.; Thijssen, J. M. The Journal of Chemical Physics, Vol. 138, Issue 9 https://doi.org/10.1063/1.4793259	journal	March 2013
Water structures on a Pt(111) electrode from ab initio molecular dynamic simulations for a variety of electrochemical conditions Sakong, Sung; Groß, Axel Physical Chemistry Chemical Physics, Vol. 22, Issue 19 https://doi.org/10.1039/C9CP06584A	journal	January 2020
Modelling energy level alignment at organic interfaces and density functional theory Flores, F.; Ortega, J.; Vázquez, H. Physical Chemistry Chemical Physics, Vol. 11, Issue 39 https://doi.org/10.1039/b902492c	journal	January 2009
Transient Charge and Energy Flow in the Wide-Band Limit Covito, F.; Eich, F. G.; Tuovinen, R. Journal of Chemical Theory and Computation, Vol. 14, Issue 5 https://doi.org/10.1021/acs.jctc.8b00077	journal	April 2018
Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces Garcia-Lastra, J. M.; Rostgaard, C.; Rubio, A. Physical Review B, Vol. 80, Issue 24 https://doi.org/10.1103/PhysRevB.80.245427	journal	December 2009
The interplay between interface structure, energy level alignment and chemical bonding strength at organic–metal interfaces Willenbockel, M.; Lüftner, D.; Stadtmüller, B. Physical Chemistry Chemical Physics, Vol. 17, Issue 3 https://doi.org/10.1039/C4CP04595E	journal	January 2015
Time-Dependent Density Functional Theory for Open Systems and Its Applications Chen, Shuguang; Kwok, YanHo; Chen, GuanHua Accounts of Chemical Research, Vol. 51, Issue 2 https://doi.org/10.1021/acs.accounts.7b00382	journal	January 2018
Review on multi-scale models of solid-electrolyte interphase formation Horstmann, Birger; Single, Fabian; Latz, Arnulf Current Opinion in Electrochemistry, Vol. 13 https://doi.org/10.1016/j.coelec.2018.10.013	journal	February 2019
Energy level alignment at semiconductor–water interfaces from atomistic and continuum solvation models Blumenthal, Lars; Kahk, Juhan Matthias; Sundararaman, Ravishankar RSC Advances, Vol. 7, Issue 69 https://doi.org/10.1039/C7RA08357B	journal	January 2017
Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces Neaton, J. B.; Hybertsen, Mark S.; Louie, Steven G. Physical Review Letters, Vol. 97, Issue 21 https://doi.org/10.1103/PhysRevLett.97.216405	journal	November 2006
Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory Egger, David A.; Liu, Zhen-Fei; Neaton, Jeffrey B. Nano Letters, Vol. 15, Issue 4 https://doi.org/10.1021/nl504863r	journal	March 2015
Green’s Functions in Quantum Physics Economou, Eleftherios N. Springer Series in Solid-State Sciences https://doi.org/10.1007/3-540-28841-4	book	January 2006
Electronic, structural and chemical effects of charge-transfer at organic/inorganic interfaces Otero, R.; Vázquez de Parga, A. L.; Gallego, J. M. Surface Science Reports, Vol. 72, Issue 3 https://doi.org/10.1016/j.surfrep.2017.03.001	journal	July 2017
Self-Consistent Model of Hydrogen Chemisorption Newns, D. M. Physical Review, Vol. 178, Issue 3 https://doi.org/10.1103/PhysRev.178.1123	journal	February 1969
How to Control the Rate of Heterogeneous Electron Transfer across the Rim of M₆L₁₂ and M₁₂L₂₄ Nanospheres Zaffaroni, Riccardo; Bobylev, Eduard O.; Plessius, Raoul Journal of the American Chemical Society, Vol. 142, Issue 19 https://doi.org/10.1021/jacs.0c01869	journal	April 2020
Understanding Energy-Level Alignment in Donor–Acceptor/Metal Interfaces from Core-Level Shifts El-Sayed, Afaf; Borghetti, Patrizia; Goiri, Elizabeth ACS Nano, Vol. 7, Issue 8 https://doi.org/10.1021/nn4020888	journal	July 2013
Determination of energy level alignment at metal/molecule interfaces by in-device electrical spectroscopy Gobbi, M.; Pietrobon, L.; Atxabal, A. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5161	journal	June 2014
Driven Liouville von Neumann Approach for Time-Dependent Electronic Transport Calculations in a Nonorthogonal Basis-Set Representation Zelovich, Tamar; Kronik, Leeor; Hod, Oded The Journal of Physical Chemistry C, Vol. 120, Issue 28 https://doi.org/10.1021/acs.jpcc.6b03838	journal	July 2016
First-principles calculation of electronic energy level alignment at electrochemical interfaces Azar, Yavar T.; Payami, Mahmoud Applied Surface Science, Vol. 412 https://doi.org/10.1016/j.apsusc.2017.03.147	journal	August 2017
Heterogeneous Catalysis of Multiple‐Electron‐Transfer Reactions at Nanoparticle‐Modified Electrodes Laborda, Eduardo; Neumann, Christopher C. M.; Wang, Ying ChemElectroChem, Vol. 1, Issue 5 https://doi.org/10.1002/celc.201300256	journal	March 2014
Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan The Journal of Chemical Physics, Vol. 146, Issue 9 https://doi.org/10.1063/1.4975321	journal	March 2017
Molecular Transport Junctions with Semiconductor Electrodes: Analytical Forms for One-Dimensional Self-Energies ^† Reuter, Matthew G.; Hansen, Thorsten; Seideman, Tamar The Journal of Physical Chemistry A, Vol. 113, Issue 16 https://doi.org/10.1021/jp811492u	journal	April 2009
Accelerating GW -Based Energy Level Alignment Calculations for Molecule–Metal Interfaces Using a Substrate Screening Approach Liu, Zhen-Fei; da Jornada, Felipe H.; Louie, Steven G. Journal of Chemical Theory and Computation, Vol. 15, Issue 7 https://doi.org/10.1021/acs.jctc.9b00326	journal	June 2019
Electrolytes and Electrolyte/Electrode Interfaces in Sodium‐Ion Batteries: From Scientific Research to Practical Application Huang, Yongxin; Zhao, Luzi; Li, Li Advanced Materials, Vol. 31, Issue 21 https://doi.org/10.1002/adma.201808393	journal	March 2019
Charge Transport in Molecular Materials: An Assessment of Computational Methods Oberhofer, Harald; Reuter, Karsten; Blumberger, Jochen Chemical Reviews, Vol. 117, Issue 15 https://doi.org/10.1021/acs.chemrev.7b00086	journal	June 2017
Integration of theory and experiment in the modelling of heterogeneous electrocatalysis Hammes-Schiffer, Sharon; Galli, Giulia Nature Energy, Vol. 6, Issue 7 https://doi.org/10.1038/s41560-021-00827-4	journal	June 2021
Energetics of metal–organic interfaces: New experiments and assessment of the field Hwang, Jaehyung; Wan, Alan; Kahn, Antoine Materials Science and Engineering: R: Reports, Vol. 64, Issue 1-2 https://doi.org/10.1016/j.mser.2008.12.001	journal	March 2009
Wide-band approximation in the theories of charge transfer during ion-surface scattering Burrows, B. L.; Amos, A. T. Physical Review B, Vol. 49, Issue 8 https://doi.org/10.1103/PhysRevB.49.5182	journal	February 1994
Highly convergent schemes for the calculation of bulk and surface Green functions Sancho, M. P. Lopez; Sancho, J. M. Lopez; Sancho, J. M. L. Journal of Physics F: Metal Physics, Vol. 15, Issue 4 https://doi.org/10.1088/0305-4608/15/4/009	journal	April 1985
First-principles based matrix Green's function approach to molecular electronic devices: general formalism Xue, Yongqiang; Datta, Supriyo; Ratner, Mark A. Chemical Physics, Vol. 281, Issue 2-3 https://doi.org/10.1016/S0301-0104(02)00446-9	journal	August 2002
Closed-form Green functions, surface effects, and the importance of dimensionality in tight-binding metals Reuter, Matthew G. The Journal of Chemical Physics, Vol. 133, Issue 3 https://doi.org/10.1063/1.3447960	journal	July 2010
Recent advances in the interface engineering of solid-state Li-ion batteries with artificial buffer layers: challenges, materials, construction, and characterization Du, Mingjie; Liao, Kaiming; Lu, Qian Energy & Environmental Science, Vol. 12, Issue 6 https://doi.org/10.1039/C9EE00515C	journal	January 2019
Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips Galperin, Michael; Ratner, Mark A.; Nitzan, Abraham The Journal of Chemical Physics, Vol. 121, Issue 23 https://doi.org/10.1063/1.1814076	journal	December 2004
Cooperative Effects in Molecular Conduction II: The Semiconductor−Metal Molecular Junction ^† Landau, Arie; Nitzan, Abraham; Kronik, Leeor The Journal of Physical Chemistry A, Vol. 113, Issue 26 https://doi.org/10.1021/jp900301f	journal	July 2009
Green’s function methods for single molecule junctions Cohen, Guy; Galperin, Michael The Journal of Chemical Physics, Vol. 152, Issue 9 https://doi.org/10.1063/1.5145210	journal	March 2020
Determination of complex absorbing potentials from the electron self-energy Henderson, Thomas M.; Fagas, Giorgos; Hyde, Eoin The Journal of Chemical Physics, Vol. 125, Issue 24 https://doi.org/10.1063/1.2406070	journal	December 2006
Charge transfer and “band lineup” in molecular electronic devices: A chemical and numerical interpretation Xue, Yongqiang; Datta, Supriyo; Ratner, Mark A. The Journal of Chemical Physics, Vol. 115, Issue 9 https://doi.org/10.1063/1.1391253	journal	September 2001
Alignment of electronic energy levels at electrochemical interfaces Cheng, Jun; Sprik, Michiel Physical Chemistry Chemical Physics, Vol. 14, Issue 32 https://doi.org/10.1039/c2cp41652b	journal	January 2012
The role of dimensionality in the decay of surface effects Reuter, Matthew G.; Boffi, Nicholas M.; Ratner, Mark A. The Journal of Chemical Physics, Vol. 138, Issue 8 https://doi.org/10.1063/1.4792643	journal	February 2013
Time-dependent quantum transport far from equilibrium: An exact nonlinear response theory Maciejko, Joseph; Wang, Jian; Guo, Hong Physical Review B, Vol. 74, Issue 8 https://doi.org/10.1103/PhysRevB.74.085324	journal	August 2006
Molecular Electronic Level Alignment at Weakly Coupled Organic Film/Metal Interfaces Zhao, Jin; Feng, Min; Dougherty, Daniel Barker ACS Nano, Vol. 8, Issue 10 https://doi.org/10.1021/nn5049969	journal	October 2014
Molecule–Lead Coupling at Molecular Junctions: Relation between the Real- and State-Space Perspectives Zelovich, Tamar; Kronik, Leeor; Hod, Oded Journal of Chemical Theory and Computation, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jctc.5b00612	journal	September 2015
Assessment of Kohn-Sham density-functional orbitals as approximate Dyson orbitals for the calculation of electron-momentum-spectroscopy scattering cross sections Duffy, Patrick; Chong, Delano P.; Casida, Mark E. Physical Review A, Vol. 50, Issue 6 https://doi.org/10.1103/PhysRevA.50.4707	journal	December 1994
Charge Transport at the Metal-Organic Interface Chen, Shaowei; Zhao, Zhenhuan; Liu, Hong Annual Review of Physical Chemistry, Vol. 64, Issue 1 https://doi.org/10.1146/annurev-physchem-040412-110035	journal	April 2013
Semiconductor/molecule transport junctions: An analytic form for the self-energies Mujica, Vladimiro; Ratner, Mark A. Chemical Physics, Vol. 326, Issue 1 https://doi.org/10.1016/j.chemphys.2006.02.034	journal	July 2006
Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials Chong, D. P.; Gritsenko, O. V.; Baerends, E. J. The Journal of Chemical Physics, Vol. 116, Issue 5 https://doi.org/10.1063/1.1430255	journal	February 2002
Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory Mei, Yuncai; Chen, Zehua; Yang, Weitao The Journal of Physical Chemistry Letters, Vol. 11, Issue 23 https://doi.org/10.1021/acs.jpclett.0c03133	journal	November 2020
Modelling the electric double layer at electrode/electrolyte interfaces Groß, Axel; Sakong, Sung Current Opinion in Electrochemistry, Vol. 14 https://doi.org/10.1016/j.coelec.2018.09.005	journal	April 2019
Quick iterative scheme for the calculation of transfer matrices: application to Mo (100) Sancho, M. P. Lopez; Sancho, J. M. Lopez; Rubio, J. Journal of Physics F: Metal Physics, Vol. 14, Issue 5 https://doi.org/10.1088/0305-4608/14/5/016	journal	May 1984
Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach Liu, Zhen-Fei; Neaton, Jeffrey B. The Journal of Chemical Physics, Vol. 141, Issue 13 https://doi.org/10.1063/1.4897448	journal	October 2014
E LECTRON T RANSMISSION T HROUGH M OLECULES AND M OLECULAR I NTERFACES Nitzan, Abraham Annual Review of Physical Chemistry, Vol. 52, Issue 1 https://doi.org/10.1146/annurev.physchem.52.1.681	journal	October 2001
Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems Zelovich, Tamar; Hansen, Thorsten; Liu, Zhen-Fei The Journal of Chemical Physics, Vol. 146, Issue 9 https://doi.org/10.1063/1.4976731	journal	March 2017
Electron spectroscopy of functional organic thin films: Deep insights into valence electronic structure in relation to charge transport property Ueno, Nobuo; Kera, Satoshi Progress in Surface Science, Vol. 83, Issue 10-12 https://doi.org/10.1016/j.progsurf.2008.10.002	journal	December 2008
Computer simulations of ionic liquids at electrochemical interfaces Merlet, Céline; Rotenberg, Benjamin; Madden, Paul A. Physical Chemistry Chemical Physics, Vol. 15, Issue 38 https://doi.org/10.1039/c3cp52088a	journal	January 2013
Electrode–Electrolyte Interface in Li-Ion Batteries: Current Understanding and New Insights Gauthier, Magali; Carney, Thomas J.; Grimaud, Alexis The Journal of Physical Chemistry Letters, Vol. 6, Issue 22 https://doi.org/10.1021/acs.jpclett.5b01727	journal	October 2015
Inelastic scattering in resonant tunneling Wingreen, Ned S.; Jacobsen, Karsten W.; Wilkins, John W. Physical Review B, Vol. 40, Issue 17 https://doi.org/10.1103/PhysRevB.40.11834	journal	December 1989
Nonadiabatic dynamics near metal surfaces: Decoupling quantum equations of motion in the wide-band limit Shenvi, Neil; Cheng, Hongzhi; Tully, John C. Physical Review A, Vol. 74, Issue 6 https://doi.org/10.1103/PhysRevA.74.062902	journal	December 2006
Energy-Level Alignment at Organic/Metal and Organic/Organic Interfaces Braun, Slawomir; Salaneck, William R.; Fahlman, Mats Advanced Materials, Vol. 21, Issue 14-15, p. 1450-1472 https://doi.org/10.1002/adma.200802893	journal	April 2009
Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes Thygesen, Kristian S.; Rubio, Angel Physical Review Letters, Vol. 102, Issue 4 https://doi.org/10.1103/PhysRevLett.102.046802	journal	January 2009
Exploring the Complex Plane: Green'S Functions, Hilbert Transforms, and Analytic Continuation Singh, Prabhakar P.; Thompson, William J. Computers in Physics, Vol. 7, Issue 4 https://doi.org/10.1063/1.4823190	journal	July 1993
Invariance of molecular charge transport upon changes of extended molecule size and several related issues Bâldea, Ioan Beilstein Journal of Nanotechnology, Vol. 7 https://doi.org/10.3762/bjnano.7.37	journal	January 2016
Organic semiconductor density of states controls the energy level alignment at electrode interfaces Oehzelt, Martin; Koch, Norbert; Heimel, Georg Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5174	journal	June 2014
Molecular rectifiers Aviram, Arieh; Ratner, Mark A. Chemical Physics Letters, Vol. 29, Issue 2 https://doi.org/10.1016/0009-2614(74)85031-1	journal	November 1974

Similar Records

Energy shifts and broadening of excited hydrogen-atom levels in the vicinity of a metal surface

Journal Article · 1988 · Phys. Rev. Lett.; (United States) · OSTI ID:6920931

Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach

Journal Article · 2014 · Journal of Chemical Physics · OSTI ID:22436531

Related Subjects

Chemistry
Materials Science
Physics
Science & Technology - Other Topics

A Green’s Function Approach for Determining Surface Induced Broadening and Shifting of Molecular Energy Levels

Citation Formats

References (67)

Similar Records

Related Subjects