Adsorption of S-containing gases on pristine, defective, and heteroatom doped stanene is studied for gas sensing applications by van der Waals corrected density functional theory. SO2 and H2S gas molecules are found to bind to pristine stanene too weakly to alter the electronic properties sufficiently for efficient gas sensing (binding energy of −0.20 and −0.33 eV, respectively). We demonstrate that vacancies and heteroatom doping can enhance the binding energy to −1.67 and −0.74 eV, respectively. It is found that presence of mono-vacancies, tri-vacancies, and In dopants at low concentrations in stanene results in considerable variations of the electronic properties in contact with S-containing gases, thus transforming stanene into an efficient sensing material.
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). The National Institute of Supercomputing and Network/Korea Institute of Science and Technology Information supported HL with supercomputing resources including technical support (KSC-2018-CRE-0082). AK acknowledges an Australian Research Council (ARC) Future Fellowship (FT170100373). RA would like to thank the Carl Tryggers Stiftelse for Vetenskaplig Forskning (CTS) and Swedish Research Council (VR) for financial support. SNIC and SNAC are acknowledged for providing computing facilities.