Detail publikačního výsledku

DFT study of water on graphene: Synergistic effect of multilayer p-doping

NEZVAL, D.; BARTOŠÍK, M.; MACH, J.; ŠVARC, V.; KONEČNÝ, M.; PIASTEK, J.; ŠPAČEK, O.; ŠIKOLA, T.

Originální název

DFT study of water on graphene: Synergistic effect of multilayer p-doping

Anglický název

DFT study of water on graphene: Synergistic effect of multilayer p-doping

Druh

Článek WoS

Originální abstrakt

Recent experiments related to a study concerning the adsorption of water on graphene have demonstrated the p-doping of graphene, although most of the ab initio calculations predict nearly zero doping. To shed more light on this problem, we have carried out van der Waals density functional theory calculations of water on graphene for both individual water molecules and continuous water layers with coverage ranging from one to eight monolayers. Furthermore, we have paid attention to the influence of the water molecule orientation toward graphene on its doping properties. In this article, we present the results of the band structure and the Bader charge analysis, showing the p-doping of graphene can be synergistically enhanced by putting 4-8 layers of an ice-like water structure on graphene having the water molecules oriented with oxygen atoms toward graphene.

Anglický abstrakt

Recent experiments related to a study concerning the adsorption of water on graphene have demonstrated the p-doping of graphene, although most of the ab initio calculations predict nearly zero doping. To shed more light on this problem, we have carried out van der Waals density functional theory calculations of water on graphene for both individual water molecules and continuous water layers with coverage ranging from one to eight monolayers. Furthermore, we have paid attention to the influence of the water molecule orientation toward graphene on its doping properties. In this article, we present the results of the band structure and the Bader charge analysis, showing the p-doping of graphene can be synergistically enhanced by putting 4-8 layers of an ice-like water structure on graphene having the water molecules oriented with oxygen atoms toward graphene.

Klíčová slova

TOTAL-ENERGY CALCULATIONS; LAYER; ADSORPTION

Klíčová slova v angličtině

TOTAL-ENERGY CALCULATIONS; LAYER; ADSORPTION

Autoři

NEZVAL, D.; BARTOŠÍK, M.; MACH, J.; ŠVARC, V.; KONEČNÝ, M.; PIASTEK, J.; ŠPAČEK, O.; ŠIKOLA, T.

Rok RIV

2024

Vydáno

07.12.2023

Nakladatel

AIP Publishing

Místo

MELVILLE

ISSN

1089-7690

Periodikum

JOURNAL OF CHEMICAL PHYSICS

Svazek

159

Číslo

21

Stát

Spojené státy americké

Strany počet

10

URL

https://pubs.aip.org/aip/jcp/article/159/21/214710/2925673/DFT-study-of-water-on-graphene-Synergistic-effect

BibTex

@article{BUT187488,
  author="David {Nezval} and Miroslav {Bartošík} and Jindřich {Mach} and Vojtěch {Švarc} and Martin {Konečný} and Jakub {Piastek} and Ondřej {Špaček} and Tomáš {Šikola}",
  title="DFT study of water on graphene: Synergistic effect of multilayer p-doping",
  journal="JOURNAL OF CHEMICAL PHYSICS",
  year="2023",
  volume="159",
  number="21",
  pages="10",
  doi="10.1063/5.0161160",
  issn="0021-9606",
  url="https://pubs.aip.org/aip/jcp/article/159/21/214710/2925673/DFT-study-of-water-on-graphene-Synergistic-effect"
}