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
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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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
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UT code for WoS article
000806548600007
EID of the result in the Scopus database
2-s2.0-85126877038