Details
Original language | English |
---|---|
Pages (from-to) | 36334-36341 |
Number of pages | 8 |
Journal | IEEE sensors journal |
Volume | 24 |
Issue number | 22 |
Publication status | Published - 1 Oct 2024 |
Abstract
2-D materials are promising candidates for gas sensing applications due to their high surface to volume ratio. However, graphene and MoS2, two prominent members of these materials, show little sensitivity toward gas molecules such as NH3, CO2, and H2O. In this work, the gas sensing properties of graphene and MoS2 lateral heterostructures are investigated theoretically using density functional theory (DFT) in combination with a non-equilibrium Green's function (NEGF) formalism. The heterostructure consists of a MoS2 part, which is sandwiched between two graphene sides. There are distinct interfaces between MoS2 and graphene, whereby C-Mo and C-S bonds connect the two materials. The results reveal that CO2 and H2O are weakly adsorbed on different parts of the heterostructure, while NH3 molecules are strongly adsorbed on the C-Mo interface with an energy equal to -1.233 eV. Further analyses reveal that only the adsorbed NH3 at the C-Mo surface leads to significant changes in the electronic structure, even in an atmospheric environment, where O2 molecules are pre-adsorbed at the interface. The planar average of electrostatic potential and the calculated currents at ±0.5 V applied voltages reveal that the Schottky barrier at C-Mo graphene/MoS2 interface is very sensitive to the adsorption of NH3 gas molecule.
Keywords
- Ammonia, density functional theory (DFT), gas sensing, graphene/M S heterostructure, molybdenum disulfide (MoS), non-equilibrium greens function (NEGF)
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Instrumentation
- Engineering(all)
- Electrical and Electronic Engineering
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In: IEEE sensors journal, Vol. 24, No. 22, 01.10.2024, p. 36334-36341.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Gas Sensing Properties of Graphene/MoS/Graphene Lateral Heterostructure
T2 - A First Principles Investigation
AU - Ghayyem, Forough
AU - Kiakojouri, Ali
AU - Frank, Irmgard
AU - Nadimi, Ebrahim
N1 - Publisher Copyright: © 2001-2012 IEEE.
PY - 2024/10/1
Y1 - 2024/10/1
N2 - 2-D materials are promising candidates for gas sensing applications due to their high surface to volume ratio. However, graphene and MoS2, two prominent members of these materials, show little sensitivity toward gas molecules such as NH3, CO2, and H2O. In this work, the gas sensing properties of graphene and MoS2 lateral heterostructures are investigated theoretically using density functional theory (DFT) in combination with a non-equilibrium Green's function (NEGF) formalism. The heterostructure consists of a MoS2 part, which is sandwiched between two graphene sides. There are distinct interfaces between MoS2 and graphene, whereby C-Mo and C-S bonds connect the two materials. The results reveal that CO2 and H2O are weakly adsorbed on different parts of the heterostructure, while NH3 molecules are strongly adsorbed on the C-Mo interface with an energy equal to -1.233 eV. Further analyses reveal that only the adsorbed NH3 at the C-Mo surface leads to significant changes in the electronic structure, even in an atmospheric environment, where O2 molecules are pre-adsorbed at the interface. The planar average of electrostatic potential and the calculated currents at ±0.5 V applied voltages reveal that the Schottky barrier at C-Mo graphene/MoS2 interface is very sensitive to the adsorption of NH3 gas molecule.
AB - 2-D materials are promising candidates for gas sensing applications due to their high surface to volume ratio. However, graphene and MoS2, two prominent members of these materials, show little sensitivity toward gas molecules such as NH3, CO2, and H2O. In this work, the gas sensing properties of graphene and MoS2 lateral heterostructures are investigated theoretically using density functional theory (DFT) in combination with a non-equilibrium Green's function (NEGF) formalism. The heterostructure consists of a MoS2 part, which is sandwiched between two graphene sides. There are distinct interfaces between MoS2 and graphene, whereby C-Mo and C-S bonds connect the two materials. The results reveal that CO2 and H2O are weakly adsorbed on different parts of the heterostructure, while NH3 molecules are strongly adsorbed on the C-Mo interface with an energy equal to -1.233 eV. Further analyses reveal that only the adsorbed NH3 at the C-Mo surface leads to significant changes in the electronic structure, even in an atmospheric environment, where O2 molecules are pre-adsorbed at the interface. The planar average of electrostatic potential and the calculated currents at ±0.5 V applied voltages reveal that the Schottky barrier at C-Mo graphene/MoS2 interface is very sensitive to the adsorption of NH3 gas molecule.
KW - Ammonia
KW - density functional theory (DFT)
KW - gas sensing
KW - graphene/M S heterostructure
KW - molybdenum disulfide (MoS)
KW - non-equilibrium greens function (NEGF)
UR - http://www.scopus.com/inward/record.url?scp=85205813371&partnerID=8YFLogxK
U2 - 10.1109/JSEN.2024.3468168
DO - 10.1109/JSEN.2024.3468168
M3 - Article
AN - SCOPUS:85205813371
VL - 24
SP - 36334
EP - 36341
JO - IEEE sensors journal
JF - IEEE sensors journal
SN - 1530-437X
IS - 22
ER -