First Principle Study of Adsorption Behavior of PF 5 Gas Molecule on S and Mo Vacancy MoS 2 Monolayer
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https://doi.org/10.1007/s11664-020-08480-5 Ó 2020 The Minerals, Metals & Materials Society
ASIAN CONSORTIUM ACCMS–INTERNATIONAL CONFERENCE ICMG 2020
First Principle Study of Adsorption Behavior of PF5 Gas Molecule on S and Mo Vacancy MoS2 Monolayer J. MERIBAH JASMINE,1 C. PREFERENCIAL KALA,1,2 and D. JOHN THIRUVADIGAL1 1.—Department of Physics and Nanotechnology, Centre for Materials Science and Nanodevices, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu 603203, India. 2.—e-mail: [email protected]
The molybdenum disulfide monolayer (MoS2) is gaining more attention due to its attractive electronic property, and it is extensively used in different electronic applications. The presence of vacancies on the MoS2 monolayer leads to an increase in the conductivity of the material. In this work, we have investigated the adsorption behavior and estimated the gas-sensing properties of the S-vacancy (VS) and the Mo-vacancy (VMo) MoS2 monolayers and the twoprobe MoS2 devices with phosphorus pentafluoride (PF5) gas molecule. To explore the sensing and electronic properties of VS and VMo MoS2 towards PF5 gas adsorption, the adsorption distance, adsorption energy, charge transfer, band structure, and density of the states have been analyzed using density functional theory in combination with Non-Equilibrium Green’s Function. The results show that the PF5 gas molecule is allowed to adsorb on the S- and Movacancy MoS2 monolayers through van der Waals interaction. The PF5 gas ˚ and 2.8673 A ˚ , adsorption molecule shows adsorption distances of 3.3274 A energies of 0.1640 eV and 0.3489 eV, and charge transfers of 0.025 Q (e) and 0.053 Q (e) on the VS/VMo MoS2 monolayers. To study the electron transport properties, the device density of the states, the transmission spectra, and the current–voltage characteristics of the VS/VMo MoS2 two-probe devices have been analyzed. The results predicted that the Mo-vacancy MoS2 device shows relatively more adsorption towards the PF5 gas molecule when compared with the VS MoS2 device. Key words: Density functional theory (DFT), non-equilibrium Green’s function (NEGF), phosphorus pentafluoride (PF5), molybdenum disulfide (MoS2), electron transport study, van der Waals interaction
INTRODUCTION Two-dimensional (2D) materials like graphene and the materials from transition metal dichalcogenides (TMDs) have attracted interest due to their fascinating properties under ultra-thin thicknesses and the related quantum effects.1–3 In the case of
(Received May 11, 2020; accepted September 9, 2020)
graphene, the presence of a zero bandgap has limited its process in many applications.4–7 2D TMD is a material which consists of one transition metal (M) and two chalcogenides (X2) in the form of MX2, which has extremely interesting prospects for next-generation optoelectronic and nano-electronic devices.4,8,9 Among the TMDs, molybdenum disulfide monolayer (MoS2) is considered to be a most promising new class of material. It has been successfully synthesized, and some of its un
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