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Article: Black arsenene as a promising anisotropic sensor with high sensitivity and selectivity: insights from a first-principles investigation

TitleBlack arsenene as a promising anisotropic sensor with high sensitivity and selectivity: insights from a first-principles investigation
Authors
KeywordsAmmonia
Charge transfer
Electric fields
Gas detectors
Molecules
Issue Date2020
PublisherRSC Publications. The Journal's web site is located at http://pubs.rsc.org/en/journals/journalissues/tc#!recentarticles&all
Citation
Journal of Materials Chemistry C, 2020, v. 8 n. 12, p. 4073-4080 How to Cite?
AbstractBlack arsenene (B-As), a monolayer of arsenic, is of general interest due to its considerable bandgap, high carrier mobility, anisotropic nature and ideal stability under ambient conditions. In the present study, the adsorption of NH3, CO, CO2, NO, and NO2 on B-As was investigated using first-principles simulations to exploit the potential of B-As as a gas sensor. The binding strengths between the molecules and B-As were uncovered and could be modulated by a vertical electric field due to charge transfer variations but were insensitive to equibiaxial tensile strain. Our results show that B-As is more sensitive to nitrogen-containing gases. We further investigated the current–voltage (I–V) relationship using the nonequilibrium Green's function (NEGF) formalism. The transport features show large anisotropy along different directions (armchair and zigzag), which is consistent with the anisotropic band structure of B-As. Interestingly, the I–V relationship exhibits distinct responses with a marked change of the I–V curves along either the armchair or zigzag directions depending on the type of molecule. Spin polarized currents after the adsorptions of NO and NO2 were also obtained, which indicates that B-As has a superior wide-range application as a gas sensor.
Persistent Identifierhttp://hdl.handle.net/10722/283377
ISSN
2019 Impact Factor: 7.059

 

DC FieldValueLanguage
dc.contributor.authorMAO, J-
dc.contributor.authorChen, Y-
dc.date.accessioned2020-06-22T02:55:41Z-
dc.date.available2020-06-22T02:55:41Z-
dc.date.issued2020-
dc.identifier.citationJournal of Materials Chemistry C, 2020, v. 8 n. 12, p. 4073-4080-
dc.identifier.issn2050-7526-
dc.identifier.urihttp://hdl.handle.net/10722/283377-
dc.description.abstractBlack arsenene (B-As), a monolayer of arsenic, is of general interest due to its considerable bandgap, high carrier mobility, anisotropic nature and ideal stability under ambient conditions. In the present study, the adsorption of NH3, CO, CO2, NO, and NO2 on B-As was investigated using first-principles simulations to exploit the potential of B-As as a gas sensor. The binding strengths between the molecules and B-As were uncovered and could be modulated by a vertical electric field due to charge transfer variations but were insensitive to equibiaxial tensile strain. Our results show that B-As is more sensitive to nitrogen-containing gases. We further investigated the current–voltage (I–V) relationship using the nonequilibrium Green's function (NEGF) formalism. The transport features show large anisotropy along different directions (armchair and zigzag), which is consistent with the anisotropic band structure of B-As. Interestingly, the I–V relationship exhibits distinct responses with a marked change of the I–V curves along either the armchair or zigzag directions depending on the type of molecule. Spin polarized currents after the adsorptions of NO and NO2 were also obtained, which indicates that B-As has a superior wide-range application as a gas sensor.-
dc.languageeng-
dc.publisherRSC Publications. The Journal's web site is located at http://pubs.rsc.org/en/journals/journalissues/tc#!recentarticles&all-
dc.relation.ispartofJournal of Materials Chemistry C-
dc.subjectAmmonia-
dc.subjectCharge transfer-
dc.subjectElectric fields-
dc.subjectGas detectors-
dc.subjectMolecules-
dc.titleBlack arsenene as a promising anisotropic sensor with high sensitivity and selectivity: insights from a first-principles investigation-
dc.typeArticle-
dc.identifier.emailChen, Y: yuechen@hku.hk-
dc.identifier.authorityChen, Y=rp01925-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1039/C9TC06928C-
dc.identifier.scopuseid_2-s2.0-85082872757-
dc.identifier.hkuros310514-
dc.identifier.volume8-
dc.identifier.issue12-
dc.identifier.spage4073-
dc.identifier.epage4080-
dc.publisher.placeUnited Kingdom-

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