Sensitivity enhancement of stanene towards toxic SO2 and H2S

• Published in: Applied surface science 2019-11, Vol.495, p.143622, Article 143622
• Main Authors: Vovusha, Hakkim, Hussain, Tanveer, Sajjad, Muhammad, Lee, Hoonkyung, Karton, Amir, Ahuja, Rajeev, Schwingenschlögl, Udo
• Format: Article
• Language: English
• Subjects: Adsorption; Doping; Materials Science and Engineering; Nanosheet; Teknisk materialvetenskap; Work function
• ISSN: 0169-4332; 1873-5584; 1873-5584
• DOI: 10.1016/j.apsusc.2019.143622

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. •Sensing characteristics of stanene monolayer towards H2S/SO2 gases•Vacancy and substitution defects in stanene monolayer•Improvement in the sensing properties of defected stanene monolayer•Suitable binding with detectable change in the electronic properties make defected stanene an excellent nanosensor