publication . Article . 2016

A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA).

Zong-Liang Li;
  • Published: 25 Feb 2016
Abstract
Based on the ab initio calculation, a method of one-dimension transmission combined with three-dimension correction approximation (OTCTCA) is developed to investigate electron-transport properties of molecular junctions. The method considers that the functional molecule provides a spatial distribution of effective potential field for the electronic transport. The electrons are injected from one electrode by bias voltage, then transmit through the potential field around the functional molecule, at last are poured into the other electrode with a specific transmission probability which is calculated from one-dimension Schrodinger equation combined with three-dimens...
Subjects
free text keywords: Article, Multidisciplinary, Atom, Schrödinger equation, symbols.namesake, symbols, Electrode, Bioinformatics, Electron, Molecular electronics, Conductance, Biasing, Molecular physics, Ab initio, Computer science
Related Organizations
58 references, page 1 of 4

Reed M. A., Zhou C., Muller C. J., Burgin T. P. & Tour J. M. Conductance of a molecular junction. Science 278, 252–254 (1997).

Sun M., Zhang Z., Zheng H. & Xu H. In-situ plasmon-driven chemical reactions revealed by high vacuum tip-enhanced Raman spectroscopy. Sci. Rep. 2, 647 (2012).22970339 [OpenAIRE] [PubMed]

Cui X. D.et al.Reproducible measurement of single-molecule conductivity. Science 294, 571–574 (2001).11641492 [PubMed]

Xu B. & Tao N. J. Measurement of single-molecule resistance by repeated formation of molecular junctions. Science 301, 1221–1223 (2003).12947193 [PubMed]

Cun H. Y.et al.Tuning structural and mechanical properties of two-dimensional molecular crystals: the roles of carbon side chains. Nano Lett.12, 1229–1234 (2012).22375560 [PubMed]

Sun M., Zhang Z., Chen L. & Xu H. Tip-enhanced resonance couplings revealed by high vacuum tip-enhanced raman spectroscopy. Adv. Opt. Mater. 25, 449–455 (2013).

Nazin G. V., Qiu X. H. & Ho W. Visualization and spectroscopy of a metal-molecule-metal bridge. Science 302, 77–81 (2003).12958368 [OpenAIRE] [PubMed]

Xu B. Q., Li X. L., Xiao X. Y., Sakaguchi H. & Tao N. J. Electromechanical and conductance switching properties of single oligothiophene molecules. Nano Lett. 5, 1491–1495 (2005).16178263 [PubMed]

Capozzi B.et al.Length-dependent conductance of oligothiophenes. J. Am. Chem. Soc.136, 10486–10492 (2014).25003761 [PubMed]

Li Z. L., Zou B., Wang C. K. & Luo Y. Electronic transport properties of molecular bipyridine junctions: effects of isomer and contact structures. Phys. Rev. B 73, 075326 (2006).

Brandbyge M., Mozos J. L., Ordejón P., Taylor J. & Stokbro.K. Density-functional method for nonequilibrium electron transport. Phys. Rev. B 65, 165401 (2002). [OpenAIRE]

Jiang J., Kula M. & Luo Y. A Generalized quantum chemical approach for elastic and inelastic electron transports in molecular electronics devices. J. Chem. Phys. 124, 034708 (2006).16438601 [OpenAIRE] [PubMed]

Soler J. M.et al.The SIESTA method for ab initio order-N materials simulation. J. Phys.: Condens. Matter 14, 2745–2779 (2002).

Zelovich T., Kronik L. & Hod O. State representation approach for atomistic time-dependent transport calculations in molecular junctions. J. Chem. Theory Comput. 10, 2927–2941 (2014).26588268 [OpenAIRE] [PubMed]

Wang C. K. & Luo Y. Current–voltage characteristics of single molecular junction: dimensionality of metal contacts. J. Chem. Phys. 119, 4923–4928 (2003).

58 references, page 1 of 4
Abstract
Based on the ab initio calculation, a method of one-dimension transmission combined with three-dimension correction approximation (OTCTCA) is developed to investigate electron-transport properties of molecular junctions. The method considers that the functional molecule provides a spatial distribution of effective potential field for the electronic transport. The electrons are injected from one electrode by bias voltage, then transmit through the potential field around the functional molecule, at last are poured into the other electrode with a specific transmission probability which is calculated from one-dimension Schrodinger equation combined with three-dimens...
Subjects
free text keywords: Article, Multidisciplinary, Atom, Schrödinger equation, symbols.namesake, symbols, Electrode, Bioinformatics, Electron, Molecular electronics, Conductance, Biasing, Molecular physics, Ab initio, Computer science
Related Organizations
58 references, page 1 of 4

Reed M. A., Zhou C., Muller C. J., Burgin T. P. & Tour J. M. Conductance of a molecular junction. Science 278, 252–254 (1997).

Sun M., Zhang Z., Zheng H. & Xu H. In-situ plasmon-driven chemical reactions revealed by high vacuum tip-enhanced Raman spectroscopy. Sci. Rep. 2, 647 (2012).22970339 [OpenAIRE] [PubMed]

Cui X. D.et al.Reproducible measurement of single-molecule conductivity. Science 294, 571–574 (2001).11641492 [PubMed]

Xu B. & Tao N. J. Measurement of single-molecule resistance by repeated formation of molecular junctions. Science 301, 1221–1223 (2003).12947193 [PubMed]

Cun H. Y.et al.Tuning structural and mechanical properties of two-dimensional molecular crystals: the roles of carbon side chains. Nano Lett.12, 1229–1234 (2012).22375560 [PubMed]

Sun M., Zhang Z., Chen L. & Xu H. Tip-enhanced resonance couplings revealed by high vacuum tip-enhanced raman spectroscopy. Adv. Opt. Mater. 25, 449–455 (2013).

Nazin G. V., Qiu X. H. & Ho W. Visualization and spectroscopy of a metal-molecule-metal bridge. Science 302, 77–81 (2003).12958368 [OpenAIRE] [PubMed]

Xu B. Q., Li X. L., Xiao X. Y., Sakaguchi H. & Tao N. J. Electromechanical and conductance switching properties of single oligothiophene molecules. Nano Lett. 5, 1491–1495 (2005).16178263 [PubMed]

Capozzi B.et al.Length-dependent conductance of oligothiophenes. J. Am. Chem. Soc.136, 10486–10492 (2014).25003761 [PubMed]

Li Z. L., Zou B., Wang C. K. & Luo Y. Electronic transport properties of molecular bipyridine junctions: effects of isomer and contact structures. Phys. Rev. B 73, 075326 (2006).

Brandbyge M., Mozos J. L., Ordejón P., Taylor J. & Stokbro.K. Density-functional method for nonequilibrium electron transport. Phys. Rev. B 65, 165401 (2002). [OpenAIRE]

Jiang J., Kula M. & Luo Y. A Generalized quantum chemical approach for elastic and inelastic electron transports in molecular electronics devices. J. Chem. Phys. 124, 034708 (2006).16438601 [OpenAIRE] [PubMed]

Soler J. M.et al.The SIESTA method for ab initio order-N materials simulation. J. Phys.: Condens. Matter 14, 2745–2779 (2002).

Zelovich T., Kronik L. & Hod O. State representation approach for atomistic time-dependent transport calculations in molecular junctions. J. Chem. Theory Comput. 10, 2927–2941 (2014).26588268 [OpenAIRE] [PubMed]

Wang C. K. & Luo Y. Current–voltage characteristics of single molecular junction: dimensionality of metal contacts. J. Chem. Phys. 119, 4923–4928 (2003).

58 references, page 1 of 4
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publication . Article . 2016

A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA).

Zong-Liang Li;