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Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing
Hindustan Inst Technol & Sci, Clean Energy & Nano Convergence Ctr CENCON, Chennai 603103, Tamil Nadu, India.
Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia.ORCID iD: 0000-0002-0300-0503
Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia.ORCID iD: 0000-0002-7981-508X
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden. (Condensed Matter Theory Group)ORCID iD: 0000-0003-1231-9994
2019 (English)In: ACS SENSORS, ISSN 2379-3694, Vol. 4, no 10, p. 2646-2653Article in journal (Refereed) Published
Abstract [en]

The quest for a suitable material with the potential of capturing toxic nitrogen-containing gases (NH3, NO, and NO2) has motivated us to explore the structural, electronic, and gas-sensing properties of transition metal dichalcogenides (TMDs); MoSe2 and MoTe2. Spin-polarized density functional theory (DFT) calculations demonstrate weak binding of nitrogen-containing gases (NCGs) with the pristine TMDs, which limits the use of the latter as efficient sensing materials. However, suitable elemental substitutions improve the binding mechanism enormously. Our dispersion-corrected DFT calculations revealed that Se (Te) substitution with Ge (Sb) in MoSe2 (MoTe2) not only enhances the binding energies but also causes a significant variation in the electronic properties and work functions. A charge-transfer mechanism based on Bader analysis indicates that transfer of charges from MoSe2-Ge (MoTe2-Sb) to the NCGs is responsible for the improvement in the binding characteristics. Based on our findings, it is evident that 2.08% of elemental substitutional makes both MoSe2 and MoTe2 promising materials for NH3, NO, and NO2 gas sensing.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 4, no 10, p. 2646-2653
Keywords [en]
monolayers, substitution, adsorption, conductivity, work function
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-406722DOI: 10.1021/acssensors.9b01044ISI: 000510530700013PubMedID: 31565924OAI: oai:DiVA.org:uu-406722DiVA, id: diva2:1415605
Funder
Swedish Research CouncilStandUpCarl Tryggers foundation Australian Research Council, FT170100373Available from: 2020-03-19 Created: 2020-03-19 Last updated: 2020-03-19Bibliographically approved

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