Publication result detail

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.

Original Title

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

English Title

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

Type

WoS Article

Original Abstract

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.

English abstract

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.

Keywords

TOTAL-ENERGY CALCULATIONS; LAYER; ADSORPTION

Key words in English

TOTAL-ENERGY CALCULATIONS; LAYER; ADSORPTION

Authors

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

RIV year

2024

Released

07.12.2023

Publisher

AIP Publishing

Location

MELVILLE

ISBN

1089-7690

Periodical

JOURNAL OF CHEMICAL PHYSICS

Volume

159

Number

21

State

United States of America

Pages count

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"
}