Skip to main content
Fachgebiete
Automobil + Motoren Bauwesen + Immobilien Business IT + Informatik Elektrotechnik + Elektronik Energie + Nachhaltigkeit Finance + Banking Management + Führung Marketing + Vertrieb Maschinenbau + Werkstoffe Versicherung + Risiko
DE
EN
Bücher
Zeitschriften
Themenseiten
Organisationspsychologie Projektmanagement Marketing Smart Manufacturing
Weitere Formate
Podcasts Webinare Technik Webinare Wirtschaft Kongresse Veranstaltungskalender Awards
Jetzt Einzelzugang starten
Zugang für Unternehmen
Referenzkunden
SLX-Digitalkonferenz: Zukunftswerkstatt 2024

Mehr Umsatz mit Top-Kontakten

Am 7. Mai erfahren Sie, wie Vertriebsteams Leadgenerierung, Leadnurturing und Leadstrategien effizient steuern können.
Erweiterte Suche
Anmelden
nach oben
Journal of Computational Electronics
Erschienen in: Journal of Computational Electronics 1/2020

28.01.2020

In silico design of organic p–n junction diodes using quantum chemical calculations

verfasst von: Shamoon Ahmad Siddiqui

Erschienen in: Journal of Computational Electronics | Ausgabe 1/2020

Einloggen

Aktivieren Sie unsere intelligente Suche, um passende Fachinhalte oder Patente zu finden.

search-config
loading …

Abstract

To design suitable organic p–n junction diodes, modeling and simulation were performed for three donor–bridge–acceptor moieties using density functional theory. Three electron donor species namely TTF, DPh-BTBT and BEDT-TTF were connected to the electron acceptor TCNQ moiety through an insulating σ bridge. The low HOMO–LUMO energy gap for these modeled species indicates that there is a good semiconducting route for electron transport between donor and acceptor moieties via an insulating bridge. The electric field was applied from donor to acceptor and from acceptor to donor moieties to further investigate the possible direction of charge transport. It has been observed that the HOMO–LUMO gap shrinks when the electric field direction is from donor to acceptor species and increases when the electric field direction is from acceptor to donor moieties.
Vorheriger Artikel Studying temperature effects on electronic and optical properties of cubic CH3NH3SnI3 perovskite
Nächster Artikel Numerical solution of the Schrödinger equation in polar coordinates using the finite-difference time-domain method

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

  • über 102.000 Bücher
  • über 537 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Maschinenbau + Werkstoffe
  • Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 390 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Maschinenbau + Werkstoffe




 

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Springer Professional "Wirtschaft"

Online-Abonnement

Mit Springer Professional "Wirtschaft" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 340 Zeitschriften

aus folgenden Fachgebieten:

  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Versicherung + Risiko




Jetzt Wissensvorsprung sichern!

Jetzt informieren
Anhänge
Nur mit Berechtigung zugänglich
Literatur
1.
Lehn, J.M.: Supramolecular chemistry-scope and perspectives. Molecules, supermolecules and molecular devices (Nobel lecture). Angew. Chem. Int. Ed. Engl. 27, 89–112 (1988)
2.
Mann, B., Kuhn, H.: Tunneling through fatty acid salt monolayers. J. Appl. Phys. 42, 4398–4405 (1971)
3.
Aviram, A., Ratner, M.A.: Molecular rectifiers. Chem. Phys. Lett. 29, 277–283 (1974)
4.
Joachim, C., Gimzewski, J.K., Aviram, A.: Electronics using hybrid-molecular and mono-molecular devices. Nature 408, 541–548 (2000)
5.
Joachim, C.: Bonding more atoms together for a single molecule computer. Nanotechnology 13, R1 (2002)
6.
Heath, J.R., Ratner, M.A.: Molecular electronics. Phys. Today 56, 43–49 (2003)
7.
Mayor, M., Weber, H.B., Waser, R.: Nanoelectronics and Information Technology. Wiley, Weinheim (2003)
8.
Joachim, C., Gimzewski, J.K., Schlittler, R.R., Chavy, C.: Electron transport of a single C60 molecule. Phys. Rev. Lett. 74, 2102–2105 (1995)
9.
Reed, M.A., Zhou, C., Muller, C.J., Burgin, T.P., Tour, J.M.: Conductance of a molecular junction. Science 278, 252–254 (1997)
10.
Reichert, J., Ochs, R., Beckman, D., Weber, H.B., Mayor, M., Lohneysen, H.V.: Driving current through single organic molecules. Phys. Rev. Lett. 88, 176804 (2002)
11.
Smit, R.H.M., Noat, Y., Untiedt, C., Lang, N.D., van Hemert, M.C., van Ruitenbeek, J.M.: Measurement of the conductance of a hydrogen molecule. Nature 419, 906–909 (2002)
12.
Fujimoto, Y., Hirose, K.: First-principles treatments of electron transport properties for nanoscale junctions. Phys. Rev. B 67, 195315 (2003)
13.
Rocha, A.R., Garcia-Suarez, V.M., Baily, S.W., Lambert, C.J., Ferrer, J., Sanvito, S.: Towards molecular spintronics. Nat. Mater. 4, 335–339 (2005)
14.
Brandbyge, M., Mozos, J.L., Ordejon, P., Taylor, J., Stokbro, K.: Density-functional method for nonequilibrium electron transport. Phys. Rev. B 65, 165401 (2002)
15.
Xue, Y., Datta, S., Ratner, M.A.: First-principles based matrix-green’s function approach to molecular electronic devices: general formalism. Chem. Phys. 281, 151–170 (2002)
16.
Calzolari, A., Marzari, N., Souza, I., Nardelli, M.B.: Ab initio transport properties of nanostructures from maximally localized Wannier functions. Phys. Rev. B 69, 35108 (2004)
17.
Thygesen, K.S., Jacobsen, K.W.: Molecular transport calculations with Wannier functions. Chem. Phys. 319, 111–125 (2005)
18.
Meir, Y., Wingreen, N.S.: Landauer formula for the current through an interacting electron region. Phys. Rev. Lett. 68, 2512–2515 (1992)
19.
Metzger, R.M., Tachibani, H., Wu, X., Hoepfner, U., Chen, B., Lakshmikantham, M.V., Cava, M.P.: Is Ashwell’s zwitterion a molecular diode. Synth. Met. 85, 1359–1360 (1997)
20.
Lenfant, S., Guerin, D., Van Tran, F., Chevrot, C., Palacin, S., Bourgoin, J.P., Bouloussa, O., Rondelez, F., Vuillaume, D.: Electron transport through rectifying self-assembled monolayer diodes on silicon: fermi level pinning at the molecule-metal interface. J. Phys. Chem. B 110, 13947–13958 (2006)
21.
Ashwell, G.J., Mohib, A.: Improved molecular rectification from self-assembled monolayers of a sterically hindered dye. J. Am. Chem. Soc. 127, 16238–16244 (2005)
22.
Ying, J.W., Cordova, A., Ren, T.Y., Xu, G.L., Ren, T.: Bis-alkynyl diruthenium compounds with built-in electronic asymmetry: toward an organometallic aviram-ratner diode. Chem. Eur. J. 13, 6874–6882 (2007)
23.
Metzger, R.M.: Unimolecular rectifiers: present status. Chem. Phys. 326, 176–187 (2006)
24.
Ellenbogen, J.C., Love, J.C.: Architectures for molecular electronic computers. I. Logic structures and an adder designed from molecular electronic diodes. Proc. IEEE 88, 386–426 (2000)
25.
Staykov, A., Nozaki, D., Yoshizawa, K.: Theoretical study of donor − π-bridge − acceptor unimolecular electric rectifier. J. Phys. Chem. C 111, 11699–11705 (2007)
26.
Stadler, R., Geskin, V., Cornil, J.: A theoretical view of unimolecular rectification. J. Phys. Condens. Matter 20, 374105 (2008)
27.
Xue, Y., Ratner, M.A.: Theoretical principles of single-molecule electronics: a chemical and mesoscopic view. Int. J. Quantum Chem. 102, 911–924 (2005)
28.
Stokbro, K., Taylor, J., Brandbyge, M.: Do Aviram–Ratner diodes rectify? J. Am. Chem. Soc. 125, 3674–3675 (2003)
29.
Zhang, G., Li, D., Shang, Y., Zhang, H., Sun, M., Liu, B., Li, Z.: Transport properties of double quantum dots formed by ferrocene units. J. Phys. Chem. C 115, 5257–5264 (2011)
30.
Park, S., Park, J.H., Hwang, S., Kwak, J.: Programmable electrochemical rectifier based on a thin layer cell. ACS Appl. Mater. Interfaces 9, 20955–20962 (2017)
31.
Bera, A., Pal, A.J.: Molecular rectifiers based on donor/acceptor assemblies: effect of orientation of the components’ magnetic moments. Nanoscale 5, 6518–6524 (2013)
32.
Valdiviezo, J., Palma, J.L.: Molecular rectification enhancement based on conformational and chemical modifications. J. Phys. Chem. C 122, 2053–2063 (2018)
33.
Rainbolt, J.E., Padmaperuma, A.B., Govind, N., Gaspar, D.J.: Substituent effects on the geometric and electronic properties of tetracyano-p-quinodimethane (TCNQ): a theoretical study. Mol. Simul. 39, 350–356 (2013)
34.
Veiga, R.G.A., Miwa, R.H.: Ab initio study of TCNQ-doped carbon nanotubes. Phys. Rev. B 73, 245422 (2006)
35.
Murata, T., Nakasuji, K., Morita, Y.: Tetrathiafulvalene-type electron donors bearing biimidazole moieties: multifunctional units with hydrogen bonding abilities. Eur. J. Org. Chem. 2012, 4123–4129 (2012)
36.
Wu, W., Liu, Y.Q., Zhu, D.B.: π-Conjugated molecules with fused rings for organic field-effect transistors: design, synthesis and applications. Chem. Soc. Rev. 39, 1489–1502 (2010)
37.
Demiralp, E., Goddard, W.A.: Vibrational analysis and isotope shifts of BEDT-TTF donor for organic superconductors. J. Phys. Chem. A 102, 2466–2471 (1998)
38.
Rao, J.L.: Qualitative and quantitative analysis of electron transport in donor/acceptor-heterocycles connected to cumulenic bridge. Acta Chim. Slov. 56, 826–834 (2009)
39.
Sitha, S., Bhanuprakash, K.: Role of aromatic π-bridge on electron transport property in a donor–bridge–acceptor system: a computational study on frontier molecular orbitals. J. Mol. Struct. (THEOCHEM) 761, 31–38 (2006)
40.
Frisch, A., Dennington II, R.D., Keith, T.D., Millam, J., Nielsen, A.B., Holder, A.J., Hiscocks, J.: Gauss View Version 4.1 User Manual. Gaussian Inc., Wallingford (2007)
41.
Frisch, M.J., et al.: Gaussian, Gaussian 09, Revision A.1. Gaussian Inc, Wallingford (2009)
42.
Becke, A.D.: Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 38, 3098–3100 (1988)
43.
Lee, C., Yang, W., Parr, R.G.: Development of the Colle–Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785–789 (1988)
44.
Krishnan, R., Binkley, J.S., Seeger, R., Pople, J.A.: Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. J. Chem. Phys. 72, 650–654 (1980)
45.
Bredas, J.L.: Mind the gap! Mater. Horiz. 1, 17–19 (2014)
Metadaten
Titel
In silico design of organic p–n junction diodes using quantum chemical calculations
verfasst von
Shamoon Ahmad Siddiqui
Publikationsdatum
28.01.2020
Verlag
Springer US
Erschienen in
Journal of Computational Electronics / Ausgabe 1/2020
Print ISSN: 1569-8025
Elektronische ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-020-01447-z

Weitere Artikel der Ausgabe 1/2020

Journal of Computational Electronics 1/2020 Zur Ausgabe

OriginalPaper

A double-gate heteromaterial tunnel FET optimized using an evolutionary algorithm

OriginalPaper

Innovative multi-threshold gate-overlap tunnel FET (GOTFET) devices for superior ultra-low power digital, ternary and analog circuits at 45-nm technology node

OriginalPaper

Reducing the gate current in vacuum channel field-emission transistors using a finger gate

OriginalPaper

Verilog-A modeling of a silicene-based p–n junction logic device: simulation and applications

OriginalPaper

The effects of close packing and electric fields on the optical properties of three-dimensionally stacked quantum dots

OriginalPaper

An improved tunnel field-effect transistor with an L-shaped gate and channel

Neuer Inhalt

    Bildnachweise