Achieving Predictive Description of Negative Differential Resistance in Molecular Junctions Using a Range‐Separated Hybrid Functional

Bhandari, Srijana; Yamada, Atsushi; Hoskins, Austin; Payne, Jameson; Aksu, Huseyin; Dunietz, Barry D.

doi:10.1002/adts.202000016

Title: Achieving Predictive Description of Negative Differential Resistance in Molecular Junctions Using a Range‐Separated Hybrid Functional

Journal Article · Thu Nov 12 00:00:00 EST 2020 · Advanced Theory and Simulations

DOI:https://doi.org/10.1002/adts.202000016· OSTI ID:1785859

^[1];

^[1]; Hoskins, Austin ^[1]; Payne, Jameson ^[1]; Aksu, Huseyin ^[2]; Dunietz, Barry D. ^[1]

Department of Chemistry and Biochemistry Kent State University Kent OH 44242 USA
Department of Chemistry and Biochemistry Kent State University Kent OH 44242 USA, Department of Physics Canakkale Onsekiz Mart University Canakkale 17100 Turkey

Abstract Range‐separated hybrid (RSH) functionals have been recently used to overcome the tendency of traditional density functional theory (DFT) calculations to overestimate the conductance of molecular junctions. Non‐equilibrium conditions are addressed following non‐equilibrium Green's function (NEGF) formulation with RSH functionals to study negative differential resistance (NDR) in molecular junctions of oligo phenylene ethylene derivatives linking gold electrodes. It is shown that the RSH‐NEGF calculations indicate NDR onset bias that agrees well with measured trends, associate NDR to orbital localization at the drain contact, and analyze the role of junction asymmetry in NDR. The RSH‐NEGF results are also compared with alternative DFT‐NEGF combinations to highlight the importance of basing the computational study on a functional that achieves physically significant frontier orbitals. Finally, the effects of thermally accessible molecular fluctuations to enhance the NDR conductance drop are also discussed.

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: DE‐SC0016501

OSTI ID:: 1785859

Journal Information:: Advanced Theory and Simulations, Journal Name: Advanced Theory and Simulations Vol. 4 Journal Issue: 1; ISSN 2513-0390

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

References (95)

Assessment of a long-range corrected hybrid functional Vydrov, Oleg A.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 125, Issue 23 https://doi.org/10.1063/1.2409292	journal	December 2006
Conductance eigenchannels in nanocontacts Brandbyge, Mads; Sørensen, Mads R.; Jacobsen, Karsten W. Physical Review B, Vol. 56, Issue 23, p. 14956-14959 https://doi.org/10.1103/PhysRevB.56.14956	journal	December 1997
Systematic optimization of long-range corrected hybrid density functionals Chai, Jeng-Da; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 128, Issue 8 https://doi.org/10.1063/1.2834918	journal	February 2008
Three-Terminal Graphene Negative Differential Resistance Devices Wu, Yanqing; Farmer, Damon B.; Zhu, Wenjuan ACS Nano, Vol. 6, Issue 3 https://doi.org/10.1021/nn205106z	journal	February 2012
First-principles study of strong rectification and negative differential resistance induced by charge distribution in single molecule Min, Y.; Yao, K. L.; Fu, H. H. The Journal of Chemical Physics, Vol. 132, Issue 21 https://doi.org/10.1063/1.3447380	journal	June 2010
Probing the Chemistry of Molecular Heterojunctions Using Thermoelectricity Baheti, Kanhayalal; Malen, Jonathan A.; Doak, Peter Nano Letters, Vol. 8, Issue 2, p. 715-719 https://doi.org/10.1021/nl072738l	journal	February 2008
Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta Papior, Nick; Lorente, Nicolás; Frederiksen, Thomas Computer Physics Communications, Vol. 212 https://doi.org/10.1016/j.cpc.2016.09.022	journal	March 2017
Design of Atomically Precise Nanoscale Negative Differential Resistance Devices Xiao, Zhongcan; Ma, Chuanxu; Huang, Jingsong Advanced Theory and Simulations, Vol. 2, Issue 2 https://doi.org/10.1002/adts.201800172	journal	September 2018
Conformation-Controlled Electron Transport in Single-Molecule Junctions Containing Oligo(phenylene ethynylene) Derivatives Wang, Le-Jia; Yong, Ai; Zhou, Kai-Ge Chemistry - An Asian Journal, Vol. 8, Issue 8 https://doi.org/10.1002/asia.201300264	journal	May 2013
Measurement of Single-Molecule Resistance by Repeated Formation of Molecular Junctions Xu, B. Science, Vol. 301, Issue 5637 https://doi.org/10.1126/science.1087481	journal	August 2003
Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap Correction Chai, Jeng-Da; Chen, Po-Ta Physical Review Letters, Vol. 110, Issue 3 https://doi.org/10.1103/PhysRevLett.110.033002	journal	January 2013
Transmission eigenchannels from nonequilibrium Green’s functions Paulsson, Magnus; Brandbyge, Mads Physical Review B, Vol. 76, Issue 11 https://doi.org/10.1103/PhysRevB.76.115117	journal	September 2007
Negative differential resistance of carbon nanotube electrodes with asymmetric coupling phenomena Kim, Woo Youn; Kwon, S. K.; Kim, Kwang S. Physical Review B, Vol. 76, Issue 3 https://doi.org/10.1103/PhysRevB.76.033415	journal	July 2007
Theoretical Interpretation of Conductivity Measurements of a Thiotolane Sandwich. A Molecular Scale Electronic Controller Seminario, Jorge M.; Zacarias, Angelica G.; Tour, James M. Journal of the American Chemical Society, Vol. 120, Issue 16 https://doi.org/10.1021/ja973639k	journal	April 1998
Room-temperature negative differential resistance in nanoscale molecular junctions Chen, J.; Wang, W.; Reed, M. A. Applied Physics Letters, Vol. 77, Issue 8 https://doi.org/10.1063/1.1289650	journal	August 2000
Control of Single-Molecule Junction Conductance of Porphyrins via a Transition-Metal Center Liu, Zhen-Fei; Wei, Sujun; Yoon, Hongsik Nano Letters, Vol. 14, Issue 9 https://doi.org/10.1021/nl5025062	journal	August 2014
Room Temperature Negative Differential Resistance through Individual Organic Molecules on Silicon Surfaces Guisinger, Nathan P.; Greene, Mark E.; Basu, Rajiv Nano Letters, Vol. 4, Issue 1 https://doi.org/10.1021/nl0348589	journal	January 2004
Single-molecule diodes with high rectification ratios through environmental control Capozzi, Brian; Xia, Jianlong; Adak, Olgun Nature Nanotechnology, Vol. 10, Issue 6 https://doi.org/10.1038/nnano.2015.97	journal	May 2015
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory Tozer, David J. The Journal of Chemical Physics, Vol. 119, Issue 24 https://doi.org/10.1063/1.1633756	journal	December 2003
Negative Differential Resistance in Phenylene Ethynylene Oligomers Cornil, J.; Karzazi, Y.; Brédas, J. L. Journal of the American Chemical Society, Vol. 124, Issue 14 https://doi.org/10.1021/ja017475q	journal	April 2002
TranSIESTA: A Spice for Molecular Electronics Stokbro, Kurt; Taylor, Jeremy; Brandbyge, Mads Annals of the New York Academy of Sciences, Vol. 1006, Issue 1 https://doi.org/10.1196/annals.1292.014	journal	December 2003
Formalism, analytical model, and a priori Green’s-function-based calculations of the current–voltage characteristics of molecular wires Hall, Lachlan E.; Reimers, Jeffrey R.; Hush, Noel S. The Journal of Chemical Physics, Vol. 112, Issue 3 https://doi.org/10.1063/1.480696	journal	January 2000
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
Rectification and negative differential resistance via orbital level pinning Thong, Aaron Zhenghui; Shaffer, Milo S. P.; Horsfield, Andrew P. Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-27557-0	journal	June 2018
Electron transport through single phenylene–ethynylene molecular junctions at low temperature Khondaker, Saiful I.; Yao, Zhen; Cheng, Long Applied Physics Letters, Vol. 85, Issue 4 https://doi.org/10.1063/1.1773915	journal	July 2004
Electrochemical Gate-Controlled Conductance of Single Oligo(phenylene ethynylene)s Xiao, Xiaoyin; Nagahara, Larry A.; Rawlett, Adam M. Journal of the American Chemical Society, Vol. 127, Issue 25 https://doi.org/10.1021/ja050381m	journal	June 2005
Deleterious Effects of Exact Exchange Functionals on Predictions of Molecular Conductance Feng, Qingguo; Yamada, Atsushi; Baer, Roi Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00493	journal	July 2016
Complex band structure, decay lengths, and Fermi level alignment in simple molecular electronic systems Tomfohr, John K.; Sankey, Otto F. Physical Review B, Vol. 65, Issue 24 https://doi.org/10.1103/PhysRevB.65.245105	journal	May 2002
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
Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals Bhandari, Srijana; Cheung, Margaret S.; Geva, Eitan Journal of Chemical Theory and Computation, Vol. 14, Issue 12 https://doi.org/10.1021/acs.jctc.8b00876	journal	November 2018
Electrical transport in open and closed systems Landauer, R. Zeitschrift f�r Physik B Condensed Matter, Vol. 68, Issue 2-3 https://doi.org/10.1007/BF01304229	journal	June 1987
Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity Teale, Andrew M.; De Proft, Frank; Tozer, David J. The Journal of Chemical Physics, Vol. 129, Issue 4 https://doi.org/10.1063/1.2961035	journal	July 2008
Negative differential conductance in molecular junctions: an overview of experiment and theory Xu, Bingqian; Dubi, Yonatan Journal of Physics: Condensed Matter, Vol. 27, Issue 26 https://doi.org/10.1088/0953-8984/27/26/263202	journal	June 2015
Amine−Gold Linked Single-Molecule Circuits: Experiment and Theory Quek, Su Ying; Venkataraman, Latha; Choi, Hyoung Joon Nano Letters, Vol. 7, Issue 11 https://doi.org/10.1021/nl072058i	journal	November 2007
Large On-Off Ratios and Negative Differential Resistance in a Molecular Electronic Device Chen, J. Science, Vol. 286, Issue 5444 https://doi.org/10.1126/science.286.5444.1550	journal	November 1999
Ferrocenylundecanethiol Self-Assembled Monolayer Charging Correlates with Negative Differential Resistance Measured by Conducting Probe Atomic Force Microscopy Tivanski, Alexei V.; Walker, Gilbert C. Journal of the American Chemical Society, Vol. 127, Issue 20 https://doi.org/10.1021/ja0514491	journal	May 2005
Defining and Overcoming the Contact Resistance Challenge in Scaled Carbon Nanotube Transistors Franklin, Aaron D.; Farmer, Damon B.; Haensch, Wilfried ACS Nano, Vol. 8, Issue 7 https://doi.org/10.1021/nn5024363	journal	June 2014
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny Molecular Physics, Vol. 113, Issue 2 https://doi.org/10.1080/00268976.2014.952696	journal	September 2014
Density-functional method for nonequilibrium electron transport Brandbyge, Mads; Mozos, José-Luis; Ordejón, Pablo Physical Review B, Vol. 65, Issue 16, Article No. 165401 https://doi.org/10.1103/PhysRevB.65.165401	journal	March 2002
Negative Differential Resistance of Oligo(Phenylene Ethynylene) Self-Assembled Monolayer Systems: The Electric-Field-Induced Conformational Change Mechanism Kim, Hyungjun; Jang, Seung Soon; Kiehl, Richard A. The Journal of Physical Chemistry C, Vol. 115, Issue 9 https://doi.org/10.1021/jp1114916	journal	February 2011
First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction Ning, Jing; Li, Rui; Shen, Xin Nanotechnology, Vol. 18, Issue 34 https://doi.org/10.1088/0957-4484/18/34/345203	journal	August 2007
Controllable low-bias negative differential resistance and rectifying behaviors induced by symmetry breaking Fan, Zhi-Qiang; Zhang, Zhen-Hua; Deng, Xiao-Qing Applied Physics Letters, Vol. 102, Issue 2 https://doi.org/10.1063/1.4788691	journal	January 2013
Attenuating Negative Differential Resistance in an Electroactive Self-Assembled Monolayer-Based Junction Wassel, Ronald A.; Credo, Grace M.; Fuierer, Ryan R. Journal of the American Chemical Society, Vol. 126, Issue 1 https://doi.org/10.1021/ja037651q	journal	January 2004
Real-Time Nonequilibrium Green’S Functions Keldysh, L. V. Proceedings of the Conference, Progress in Nonequilibrium Green's Functions II https://doi.org/10.1142/9789812705129_0002	conference	November 2011
The work function of gold Sachtler, W. M. H.; Dorgelo, G. J. H.; Holscher, A. A. Surface Science, Vol. 5, Issue 2 https://doi.org/10.1016/0039-6028(66)90083-5	journal	October 1966
Quantitative Current–Voltage Characteristics in Molecular Junctions from First Principles Darancet, Pierre; Widawsky, Jonathan R.; Choi, Hyoung Joon Nano Letters, Vol. 12, Issue 12 https://doi.org/10.1021/nl3033137	journal	February 2012
Ab initio study of electron transport in 4-(3-nitro-4-tetrafluorophenylthiolate-ethynyl, phenylethynyl) benzenethiolate Serrato-Villegas, Lilia; Gallo, Marco; Delgado-Ríos, Marcos Journal of Molecular Modeling, Vol. 18, Issue 2 https://doi.org/10.1007/s00894-011-1106-4	journal	May 2011
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Quantum chemistry calculations for molecules coupled to reservoirs: Formalism, implementation, and application to benzenedithiol Arnold, A.; Weigend, F.; Evers, F. The Journal of Chemical Physics, Vol. 126, Issue 17 https://doi.org/10.1063/1.2716664	journal	May 2007
Temperature dependent electron transport in oligo (3-methylthiophene) derivative molecular devices Sui, Wen; Li, Yue; Li, Jian-Chang Organic Electronics, Vol. 47 https://doi.org/10.1016/j.orgel.2017.04.031	journal	August 2017
Conductance of Alkanedithiol Single-Molecule Junctions: A Molecular Dynamics Study Paulsson, Magnus; Krag, Casper; Frederiksen, Thomas Nano Letters, Vol. 9, Issue 1 https://doi.org/10.1021/nl802643h	journal	January 2009
Nanoscale device modeling: the Green’s function method Datta, Supriyo Superlattices and Microstructures, Vol. 28, Issue 4 https://doi.org/10.1006/spmi.2000.0920	journal	October 2000
Charge transfer in molecular conductors—oxidation or reduction? Ghosh, Avik W.; Zahid, Ferdows; Datta, Supriyo Chemical Physics, Vol. 281, Issue 2-3 https://doi.org/10.1016/S0301-0104(02)00627-4	journal	August 2002
Negative Differential Resistance in C ₆₀ -Based Electronic Devices Zheng, Xiaohong; Lu, Wenchang; Abtew, Tesfaye A. ACS Nano, Vol. 4, Issue 12 https://doi.org/10.1021/nn101902r	journal	November 2010
Conductance of a Cobalt(II) Terpyridine Complex Based Molecular Transistor: A Computational Analysis ^† Perrine, Trilisa M.; Dunietz, Barry D. The Journal of Physical Chemistry A, Vol. 112, Issue 10 https://doi.org/10.1021/jp076313z	journal	March 2008
Structure-Dependent Charge Transport and Storage in Self-Assembled Monolayers of Compounds of Interest in Molecular Electronics: Effects of Tip Material, Headgroup, and Surface Concentration Fan, Fu-Ren F.; Yao, Yuxing; Cai, Lintao Journal of the American Chemical Society, Vol. 126, Issue 12 https://doi.org/10.1021/ja0359815	journal	March 2004
Carbonyl mediated conductance through metal bound peptides: a computational study Perrine, Trilisa M.; Dunietz, Barry D. Nanotechnology, Vol. 18, Issue 42 https://doi.org/10.1088/0957-4484/18/42/424003	journal	September 2007
Benchmarking the performance of density functional theory based Green’s function formalism utilizing different self-energy models in calculating electronic transmission through molecular systems Prociuk, Alexander; Van Kuiken, Ben; Dunietz, Barry D. The Journal of Chemical Physics, Vol. 125, Issue 20 https://doi.org/10.1063/1.2397676	journal	November 2006
Rectification and stability of a single molecular diode with controlled orientation Díez-Pérez, Ismael; Hihath, Joshua; Lee, Youngu Nature Chemistry, Vol. 1, Issue 8 https://doi.org/10.1038/nchem.392	journal	October 2009
OPE molecular junction as a hydrogen gas sensor Xin, Jian-Guo; Yang, Chuan-Lu; Wang, Mei-Shan Current Applied Physics, Vol. 18, Issue 3 https://doi.org/10.1016/j.cap.2018.01.002	journal	March 2018
Efficient implementation of the nonequilibrium Green function method for electronic transport calculations Ozaki, Taisuke; Nishio, Kengo; Kino, Hiori Physical Review B, Vol. 81, Issue 3 https://doi.org/10.1103/PhysRevB.81.035116	journal	January 2010
Boundary treatments in non-equilibrium Green’s function (NEGF) methods for quantum transport in nano-MOSFETs Jiang, Haiyan; Shao, Sihong; Cai, Wei Journal of Computational Physics, Vol. 227, Issue 13 https://doi.org/10.1016/j.jcp.2008.03.018	journal	June 2008
Length Dependence of Conductance in Aromatic Single-Molecule Junctions Quek, Su Ying; Choi, Hyoung Joon; Louie, Steven G. Nano Letters, Vol. 9, Issue 11 https://doi.org/10.1021/nl9021336	journal	November 2009
Single-molecule junctions beyond electronic transport Aradhya, Sriharsha V.; Venkataraman, Latha Nature Nanotechnology, Vol. 8, Issue 6 https://doi.org/10.1038/nnano.2013.91	journal	June 2013
Negative differential resistance induced by intermolecular interaction in a bimolecular device Long, Meng-Qiu; Chen, Ke-Qiu; Wang, Lingling Applied Physics Letters, Vol. 91, Issue 23 https://doi.org/10.1063/1.2822423	journal	December 2007
Orbital eigenchannel analysis for ab initio quantum transport calculations Jacob, David; Palacios, J. J. Physical Review B, Vol. 73, Issue 7 https://doi.org/10.1103/PhysRevB.73.075429	journal	February 2006
Molecular Transport Junctions: Clearing Mists Lindsay, S. M.; Ratner, M. A. Advanced Materials, Vol. 19, Issue 1 https://doi.org/10.1002/adma.200601140	journal	January 2007
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles Stein, Tamar; Kronik, Leeor; Baer, Roi The Journal of Chemical Physics, Vol. 131, Issue 24 https://doi.org/10.1063/1.3269029	journal	December 2009
Inelastic Transport through Molecules: Comparing First-Principles Calculations to Experiments Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads Nano Letters, Vol. 6, Issue 2 https://doi.org/10.1021/nl052224r	journal	February 2006
Ab initio modeling of quantum transport properties of molecular electronic devices Taylor, Jeremy; Guo, Hong; Wang, Jian Physical Review B, Vol. 63, Issue 24 https://doi.org/10.1103/PhysRevB.63.245407	journal	June 2001
Modification of Molecular Conductance by in Situ Deprotection of Thiol-Based Porphyrin Zhou, Qi; Yamada, Atsushi; Feng, Qingguo ACS Applied Materials & Interfaces, Vol. 9, Issue 19 https://doi.org/10.1021/acsami.6b14841	journal	May 2017
Long-range electron tunnelling in oligo-porphyrin molecular wires Sedghi, Gita; García-Suárez, Víctor M.; Esdaile, Louisa J. Nature Nanotechnology, Vol. 6, Issue 8 https://doi.org/10.1038/nnano.2011.111	journal	July 2011
Negative differential resistance and rectifying behaviors in phenalenyl molecular device with different contact geometries Fan, Zhi-Qiang; Chen, Ke-Qiu Applied Physics Letters, Vol. 96, Issue 5 https://doi.org/10.1063/1.3309708	journal	February 2010
Reversible switching in gold-atom–organic-molecule complex induced by reversible bond formation Fan, Zhi-Qiang; Zhang, Zhen-Hua; Xie, Fang Organic Electronics, Vol. 18 https://doi.org/10.1016/j.orgel.2015.01.023	journal	March 2015
Tuned Range-Separated Hybrids in Density Functional Theory Baer, Roi; Livshits, Ester; Salzner, Ulrike Annual Review of Physical Chemistry, Vol. 61, Issue 1 https://doi.org/10.1146/annurev.physchem.012809.103321	journal	March 2010
A New Approach to the Realization and Control of Negative Differential Resistance in Single-Molecule Nanoelectronic Devices: Designer Transition Metal−Thiol Interface States Dalgleish, Hugh; Kirczenow, George Nano Letters, Vol. 6, Issue 6 https://doi.org/10.1021/nl060040m	journal	June 2006
Application of quantum chemistry to nanotechnology: electron and spin transport in molecular devices Kim, Woo Youn; Choi, Young Cheol; Min, Seung Kyu Chemical Society Reviews, Vol. 38, Issue 8 https://doi.org/10.1039/b820003c	journal	January 2009
On the suppression and significance of ghost transmission in electron transport modeling of single molecule junctions Pal, Partha Pratim; Dunietz, Barry D. The Journal of Chemical Physics, Vol. 137, Issue 19 https://doi.org/10.1063/1.4767344	journal	November 2012
Humidity-controlled rectification switching in ruthenium-complex molecular junctions Atesci, Huseyin; Kaliginedi, Veerabhadrarao; Celis Gil, Jose A. Nature Nanotechnology, Vol. 13, Issue 2 https://doi.org/10.1038/s41565-017-0016-8	journal	December 2017
Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT Begam, Khadiza; Bhandari, Srijana; Maiti, Buddhadev Journal of Chemical Theory and Computation, Vol. 16, Issue 5 https://doi.org/10.1021/acs.jctc.0c00086	journal	April 2020
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
Theoretical Study of a Molecular Resonant Tunneling Diode Seminario, Jorge M.; Zacarias, Angelica G.; Tour, James M. Journal of the American Chemical Society, Vol. 122, Issue 13 https://doi.org/10.1021/ja992936h	journal	April 2000
Spin-dependent electronic transport through a porphyrin ring ligating an $Fe (II)$ atom: An ab initio study Chen, Yunqing; Prociuk, Alexander; Perrine, Trilisa Physical Review B, Vol. 74, Issue 24 https://doi.org/10.1103/PhysRevB.74.245320	journal	December 2006
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan Journal of Chemical Theory and Computation, Vol. 8, Issue 5 https://doi.org/10.1021/ct2009363	journal	April 2012
Quantitative Accuracy in Calculating Charge Transfer State Energies in Solvated Molecular Complexes Using a Screened Range Separated Hybrid Functional within a Polarized Continuum Model Bhandari, Srijana; Dunietz, Barry D. Journal of Chemical Theory and Computation, Vol. 15, Issue 8 https://doi.org/10.1021/acs.jctc.9b00480	journal	June 2019
Molecular Rectifiers: A New Design Based on Asymmetric Anchoring Moieties Van Dyck, Colin; Ratner, Mark A. Nano Letters, Vol. 15, Issue 3 https://doi.org/10.1021/nl504091v	journal	February 2015
Orbital gap predictions for rational design of organic photovoltaic materials Phillips, Heidi; Zheng, Zilong; Geva, Eitan Organic Electronics, Vol. 15, Issue 7 https://doi.org/10.1016/j.orgel.2014.03.040	journal	July 2014
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
Negative Differential Resistance in Carbon Atomic Wire-Carbon Nanotube Junctions Khoo, Khoong Hong; Neaton, J. B.; Son, Young Woo Nano Letters, Vol. 8, Issue 9 https://doi.org/10.1021/nl8017143	journal	September 2008
Dynamical Corrections to the DFT-LDA Electron Conductance in Nanoscale Systems Sai, Na; Zwolak, Michael; Vignale, Giovanni Physical Review Letters, Vol. 94, Issue 18 https://doi.org/10.1103/PhysRevLett.94.186810	journal	May 2005
Conductance of Junctions with Acetyl-Functionalized Thiols: A First-Principles-Based Analysis Yamada, Atsushi; Feng, Qingguo; Zhou, Qi The Journal of Physical Chemistry C, Vol. 121, Issue 19 https://doi.org/10.1021/acs.jpcc.7b02009	journal	May 2017
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
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation Peverati, Roberto; Truhlar, Donald G. The Journal of Physical Chemistry Letters, Vol. 2, Issue 21 https://doi.org/10.1021/jz201170d	journal	October 2011
Achieving Predictive Description of Molecular Conductance by Using a Range-Separated Hybrid Functional Yamada, Atsushi; Feng, Qingguo; Hoskins, Austin Nano Letters, Vol. 16, Issue 10 https://doi.org/10.1021/acs.nanolett.6b02241	journal	September 2016
Large negative differential conductance in single-molecule break junctions Perrin, Mickael L.; Frisenda, Riccardo; Koole, Max Nature Nanotechnology, Vol. 9, Issue 10 https://doi.org/10.1038/nnano.2014.177	journal	August 2014

Similar Records

Molecular Junctions Inspired by Nature: Electrical Conduction through Noncovalent Nanobelts

Journal Article · Thu Sep 05 00:00:00 EDT 2019 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry · OSTI ID:1785859

Jones, Leighton O.; Mosquera, Martín A.; Schatz, George C.; +1 more

Negative differential resistance devices by using N-doped graphene nanoribbons

Journal Article · Mon Apr 28 00:00:00 EDT 2014 · Journal of Chemical Physics · OSTI ID:1785859

Huang, Jing; Wang, Weiyi; Li, Qunxiang; +1 more

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

Journal Article · Tue Oct 07 00:00:00 EDT 2014 · Journal of Chemical Physics · OSTI ID:1785859

Liu, Zhen-Fei; Neaton, Jeffrey B.

Title: Achieving Predictive Description of Negative Differential Resistance in Molecular Junctions Using a Range‐Separated Hybrid Functional

Citation Formats

References (95)

Similar Records

Related Subjects