Density functional study of gallium clusters on graphene: electronic doping and diffusion

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26210%2F20%3APU140307" target="_blank" >RIV/00216305:26210/20:PU140307 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/70883521:28110/20:63526859

Výsledek na webu

<a href="https://iopscience.iop.org/article/10.1088/1361-648X/abb683" target="_blank" >https://iopscience.iop.org/article/10.1088/1361-648X/abb683</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-648X/abb683" target="_blank" >10.1088/1361-648X/abb683</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Density functional study of gallium clusters on graphene: electronic doping and diffusion

Popis výsledku v původním jazyce

Motivated by experimental results on transport properties of graphene covered by gallium atoms, the density functional theory study of clustering of gallium atoms on graphene (up to a size of 8 atoms) is presented. The paper explains a rapid initial increase of graphene electron doping by individual Ga atoms with Ga coverage, which is continually reduced to zero, when bigger multiple-atom clusters have been formed. According to density functional theory calculations with and without the van der Waals correction, gallium atoms start to form a three-dimensional cluster from five and three atoms, respectively. The results also explain an easy diffusion of Ga atoms while forming clusters caused by a small diffusion barrier of 0.11 eV. Moreover, the calculations show this barrier can be additionally reduced by the application of an external electric field, which was simulated by the ionization of graphene. This effect offers a unique possibility to control the cluster size in experiments only by applying a gate-voltage to the graphene in a field-effect transistor geometry and thereby without growth temperature assistance.

Název v anglickém jazyce

Density functional study of gallium clusters on graphene: electronic doping and diffusion

Popis výsledku anglicky

Motivated by experimental results on transport properties of graphene covered by gallium atoms, the density functional theory study of clustering of gallium atoms on graphene (up to a size of 8 atoms) is presented. The paper explains a rapid initial increase of graphene electron doping by individual Ga atoms with Ga coverage, which is continually reduced to zero, when bigger multiple-atom clusters have been formed. According to density functional theory calculations with and without the van der Waals correction, gallium atoms start to form a three-dimensional cluster from five and three atoms, respectively. The results also explain an easy diffusion of Ga atoms while forming clusters caused by a small diffusion barrier of 0.11 eV. Moreover, the calculations show this barrier can be additionally reduced by the application of an external electric field, which was simulated by the ionization of graphene. This effect offers a unique possibility to control the cluster size in experiments only by applying a gate-voltage to the graphene in a field-effect transistor geometry and thereby without growth temperature assistance.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/GA17-21413S" target="_blank" >GA17-21413S: In-situ Kelvinova sondová mikroskopie grafenového nanosenzoru při různých relativních vlhkostech</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Journal of Physics Condensed Matter

ISSN

0953-8984

e-ISSN

1361-648X

Svazek periodika

33

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

1-7

Kód UT WoS článku

000578421900001

EID výsledku v databázi Scopus

2-s2.0-85093705866