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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20201 - Electrical and electronic engineering

Projekt

<a href="/cs/project/EF16_019%2F0000778" target="_blank" >EF16_019/0000778: Centrum pokročilých aplikovaných přírodních věd</a><br>

Návaznosti

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

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Physica E

ISSN

1386-9477

e-ISSN

1873-1759

Svazek periodika

141

Číslo periodika v rámci svazku

115111

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

16

Strana od-do

—

Kód UT WoS článku

000806548600007

EID výsledku v databázi Scopus

2-s2.0-85126877038