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    Defected and Functionalized Germanene based Nanosensors under Sulfur Comprising Gas Exposure

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    Type
    Article
    Authors
    Hussain, Tanveer
    kaewmaraya, thanayut
    Chakraborty, Sudip
    Vovusha, Hakkim
    Amornkitbamrung, Vittaya
    Ahuja, Rajeev
    KAUST Department
    Physical Science and Engineering (PSE) Division
    Date
    2018-03-27
    Online Publication Date
    2018-03-27
    Print Publication Date
    2018-04-27
    Permanent link to this record
    http://hdl.handle.net/10754/627496
    
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    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.
    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.
    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.
    Publisher
    American Chemical Society (ACS)
    Journal
    ACS Sensors
    DOI
    10.1021/acssensors.8b00167
    Additional Links
    https://pubs.acs.org/doi/10.1021/acssensors.8b00167
    ae974a485f413a2113503eed53cd6c53
    10.1021/acssensors.8b00167
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division

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