All

What are you looking for?

All
Projects
Results
Organizations

Quick search

  • Projects supported by TA ČR
  • Excellent projects
  • Projects with the highest public support
  • Current projects

Smart search

  • That is how I find a specific +word
  • That is how I leave the -word out of the results
  • “That is how I can find the whole phrase”

Electronic transport properties of compressed and stretched helicene-graphene nanostructures, a theoretical study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F22%3A00358254" target="_blank" >RIV/68407700:21230/22:00358254 - isvavai.cz</a>

  • Result on the web

    <a href="https://doi.org/10.1016/j.physe.2021.115111" target="_blank" >https://doi.org/10.1016/j.physe.2021.115111</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.physe.2021.115111" target="_blank" >10.1016/j.physe.2021.115111</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Electronic transport properties of compressed and stretched helicene-graphene nanostructures, a theoretical study

  • Original language description

    We present our ab initio simulations of strained helicene molecular junction. First, we present ab-initio models of [n]helicenes up to [100]helicene done by two different recent reactive force field molecular geometry optimization methods (ReaxFF CHOCsKNaClIFLi, 2019 and CHONSMgPNaCuCl, 2018). We used the [4]helicene and [10]helicene models for Density Functional Theory (DFT) electronic transport calculations of various graphene-helicene-graphene molecular junction configurations on Local Density Approximation (LDA) or Generalized Gradient Approach (GGA) level of exchange and correlation energy with Perdew-Zinger (PZ) or Per-dew–Burke–Ernzerhof (PBE) functionals and Grimme DFT-D3 van der Waals correction. The electronic transport properties are studied by using of the Green’s functions formalism. The electron transmissions and densities of states of [4]helicene (and [10]helicene) attached as a molecular junction in three different configurations to zigzag graphene nanoribbon (ZGNR) electrodes of three different widths were obtained. The structures are analyzed while relaxed, compressed or stretched. The current-voltage and current-strain characteristics are presented and results are compared and discussed. The work is supported by a short review summarizing some of the recent studies related to graphene, helicene, and molecular junctions under strain.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    20201 - Electrical and electronic engineering

Result continuities

  • Project

    <a href="/en/project/EF16_019%2F0000778" target="_blank" >EF16_019/0000778: Center for advanced applied science</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Others

  • Publication year

    2022

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Physica E

  • ISSN

    1386-9477

  • e-ISSN

    1873-1759

  • Volume of the periodical

    141

  • Issue of the periodical within the volume

    115111

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    16

  • Pages from-to

  • UT code for WoS article

    000806548600007

  • EID of the result in the Scopus database

    2-s2.0-85126877038