Defected and Functionalized Germanene based Nanosensors under Sulfur Comprising Gas Exposure

Handle URI:
http://hdl.handle.net/10754/627496
Title:
Defected and Functionalized Germanene based Nanosensors under Sulfur Comprising Gas Exposure
Authors:
Hussain, Tanveer; kaewmaraya, thanayut; Chakraborty, Sudip; Vovusha, Hakkim; Amornkitbamrung, Vittaya; Ahuja, Rajeev
Abstract:
Efficient sensing of sulfur containing toxic gases like H2S and SO2 is of outmost importance due to the adverse effects of these noxious gases. Absence of an efficient 2D based nanosensors capable of anchoring H2S and SO2 with feasible binding and an apparent variation in electronic properties upon the exposure of gas molecules has motivated us to explore the promise of germanene nano sheet (Ge-NS) for this purpose. In the present study, we have performed a comprehensive computational investigation by means of DFT based first principles calculations to envisage the structural, electronic and gas sensing properties of pristine, defected and metal substituted Ge-NS. Our initial screening has revealed that although interaction of SO2 on pristine Ge-NS is within the desirable range, however H2S binding is falling below the required values to guarantee an effective sensing. To improve the binding characteristics, we have considered the interactions between H2S and SO2 with defected and metal substituted Ge-NS. The systematic removals of Ge atoms from a reasonably large super cell lead to mono-vacancy, di-vacancies and tri-vacancies in Ge-NS. Similarly, different transition metals like As, Co, Cu, Fe, Ga, Ge Ni and Zn have been substituted into the monolayer to realize substituted Ge-NS. Our van der Waals corrected DFT calculations have concluded that the vacancy and substitution defects not only improve the binding characteristics but also enhance the sensing propensity of both H2S and SO2. The total and projected density of states show significant variations in electronic properties of pristine and defected Ge-NS before and after the exposure to the gases, which are essential in constituting a signal to be detected by the external circuit of the sensor. We strongly believe that out present work would not only advance the knowledge towards the application of Ge-NS based sensing, but also provide the motivation for the synthesis of an efficient nanosensors for H2S and SO2.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Hussain T, Kaewmaraya T, Chakraborty S, Vovusha H, Amornkitbamrung V, et al. (2018) Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure. ACS Sensors. Available: http://dx.doi.org/10.1021/acssensors.8b00167.
Publisher:
American Chemical Society (ACS)
Journal:
ACS Sensors
Issue Date:
27-Mar-2018
DOI:
10.1021/acssensors.8b00167
Type:
Article
ISSN:
2379-3694; 2379-3694
Sponsors:
The Nanotechnology Centre (NANOTEC), NSTDA Ministry of Science and Technology (Thailand) have supported TK and VA through its program of Centre of Excellence Network, Integrated Nanotechnology Research Centre Khon Kaen University (Thailand). TH is indebted to the resources at NCI National Facility systems at the Australian National University through National Computational Merit Allocation Scheme supported by the Australian Government and the University of Queensland Research Computing Centre. SC and RA acknowledge the Swedish Research Council (VR), Carl Tryggers Stiftelse för Vetenskaplig Forskning and StandUp for financial support. The SNIC and UPPMAX are also acknowledged for provided computing time.
Additional Links:
https://pubs.acs.org/doi/10.1021/acssensors.8b00167
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorHussain, Tanveeren
dc.contributor.authorkaewmaraya, thanayuten
dc.contributor.authorChakraborty, Sudipen
dc.contributor.authorVovusha, Hakkimen
dc.contributor.authorAmornkitbamrung, Vittayaen
dc.contributor.authorAhuja, Rajeeven
dc.date.accessioned2018-04-16T11:27:41Z-
dc.date.available2018-04-16T11:27:41Z-
dc.date.issued2018-03-27en
dc.identifier.citationHussain T, Kaewmaraya T, Chakraborty S, Vovusha H, Amornkitbamrung V, et al. (2018) Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure. ACS Sensors. Available: http://dx.doi.org/10.1021/acssensors.8b00167.en
dc.identifier.issn2379-3694en
dc.identifier.issn2379-3694en
dc.identifier.doi10.1021/acssensors.8b00167en
dc.identifier.urihttp://hdl.handle.net/10754/627496-
dc.description.abstractEfficient sensing of sulfur containing toxic gases like H2S and SO2 is of outmost importance due to the adverse effects of these noxious gases. Absence of an efficient 2D based nanosensors capable of anchoring H2S and SO2 with feasible binding and an apparent variation in electronic properties upon the exposure of gas molecules has motivated us to explore the promise of germanene nano sheet (Ge-NS) for this purpose. In the present study, we have performed a comprehensive computational investigation by means of DFT based first principles calculations to envisage the structural, electronic and gas sensing properties of pristine, defected and metal substituted Ge-NS. Our initial screening has revealed that although interaction of SO2 on pristine Ge-NS is within the desirable range, however H2S binding is falling below the required values to guarantee an effective sensing. To improve the binding characteristics, we have considered the interactions between H2S and SO2 with defected and metal substituted Ge-NS. The systematic removals of Ge atoms from a reasonably large super cell lead to mono-vacancy, di-vacancies and tri-vacancies in Ge-NS. Similarly, different transition metals like As, Co, Cu, Fe, Ga, Ge Ni and Zn have been substituted into the monolayer to realize substituted Ge-NS. Our van der Waals corrected DFT calculations have concluded that the vacancy and substitution defects not only improve the binding characteristics but also enhance the sensing propensity of both H2S and SO2. The total and projected density of states show significant variations in electronic properties of pristine and defected Ge-NS before and after the exposure to the gases, which are essential in constituting a signal to be detected by the external circuit of the sensor. We strongly believe that out present work would not only advance the knowledge towards the application of Ge-NS based sensing, but also provide the motivation for the synthesis of an efficient nanosensors for H2S and SO2.en
dc.description.sponsorshipThe Nanotechnology Centre (NANOTEC), NSTDA Ministry of Science and Technology (Thailand) have supported TK and VA through its program of Centre of Excellence Network, Integrated Nanotechnology Research Centre Khon Kaen University (Thailand). TH is indebted to the resources at NCI National Facility systems at the Australian National University through National Computational Merit Allocation Scheme supported by the Australian Government and the University of Queensland Research Computing Centre. SC and RA acknowledge the Swedish Research Council (VR), Carl Tryggers Stiftelse för Vetenskaplig Forskning and StandUp for financial support. The SNIC and UPPMAX are also acknowledged for provided computing time.en
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acssensors.8b00167en
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Sensors, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acssensors.8b00167.en
dc.subjectBinding characteristicsen
dc.subjectNano sheetsen
dc.subjectSubstitutionen
dc.subjectNanostructuresen
dc.subjectNanosensorsen
dc.titleDefected and Functionalized Germanene based Nanosensors under Sulfur Comprising Gas Exposureen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalACS Sensorsen
dc.eprint.versionPost-printen
dc.contributor.institutionCentre for Theoretical and Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, Qld 4072, Australiaen
dc.contributor.institutionNanotec-KKU Center of Excellence on Advanced Nanomaterials for Energy Production and Storage, Khon Kaen, Thailanden
dc.contributor.institutionIntegrated Nanotechnology Research Center, Department of Physics, Khon Kaen University, Khon Kaen, Thailanden
dc.contributor.institutionCondensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, S-75120 Uppsala, Swedenen
dc.contributor.institutionApplied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), S-100 44 Stockholm, Swedenen
kaust.authorVovusha, Hakkimen
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