Gas sensing properties of a two-dimensional graphene/h-BN multi-heterostructure toward H2O, NH3 and NO2: A first principles study

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Authors

  • Naser Hakimi Raaad
  • Negin Manavizadeh
  • Irmgard Frank
  • Ebrahim Nadimi

Research Organisations

External Research Organisations

  • K.N. Toosi University of Technology
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Details

Original languageEnglish
Article number150454
JournalApplied Surface Science
Volume565
Early online date1 Jul 2021
Publication statusPublished - 1 Nov 2021

Abstract

Two dimensional nanomaterials are promising for gas sensing applications due to their large surface to volume ratio. Recent studies show that the sensitivity of pristine graphene, the most prominent two-dimensional material, can be improved by several methods such as doping, decoration and combination with other two-dimensional materials. In the present work a two-dimensional graphene/h-BN multi-heterostructure, in the form of G/h-BN/G/h-BN/G, is proposed for gas sensing applications, which is expected to outperform pristine graphene devices. The adsorption energies and charge transfer for H2O, NH3 and NO2 molecules are investigated at the density functional level of theory. The presence of two insulating h-BN layers induces potential barriers for charge carriers and changes the current mechanism to the quantum tunneling regime, which is highly sensitive to the modulation of the potential barrier due to the adsorbed molecules. A first principles method based on non-equilibrium Green's function formalism is employed for the calculation of the device current in various environments. The proposed device shows little sensitivity toward H2O but it is very sensitive toward NH3 and NO2. Moreover, NO2 adsorption increases the device current, while NH3 adsorption reduces the current, a property which can result in a selective sensing of these two gas molecules.

Keywords

    Density functional theory (DFT), Gas sensor, Graphene, Hexagonal boron nitride (h-BN), Non-equilibrium Green's function (NEGF), Two-dimensional heterostructure

ASJC Scopus subject areas

Cite this

Gas sensing properties of a two-dimensional graphene/h-BN multi-heterostructure toward H2O, NH3 and NO2: A first principles study. / Hakimi Raaad, Naser; Manavizadeh, Negin; Frank, Irmgard et al.
In: Applied Surface Science, Vol. 565, 150454, 01.11.2021.

Research output: Contribution to journalArticleResearchpeer review

Hakimi Raaad N, Manavizadeh N, Frank I, Nadimi E. Gas sensing properties of a two-dimensional graphene/h-BN multi-heterostructure toward H2O, NH3 and NO2: A first principles study. Applied Surface Science. 2021 Nov 1;565:150454. Epub 2021 Jul 1. doi: 10.1016/j.apsusc.2021.150454
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AU - Hakimi Raaad, Naser

AU - Manavizadeh, Negin

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