Speaker
Description
Expanding on previous results, we consider the structural integrity and behaviour of monolayer tin disulfide (SnS$_2$). With the introduction of S- and Sn-vacancies, the substrate displayed strengthened bond energies, while also introducing significant diffusion barriers allowing for effective adatom channelling. SnS$_2$ showed promise as an anode material for Na battery technology, with the larger Na atoms requiring a more robust structure. We test the preferred 1T-SnS$_2$ structure in particular, via biaxial strain. At maximum strain, we have 5% deviation from standard lattice parameters. Structural properties are observed via DFT, considering changes in bond energy and length, PDOS, charge transfer, and especially time-dependent DFT to understand structural stability. Preliminary results show little difference in charge resulting from strain, while a significant loss in bond energy of approximately $0.30~$eV is observed.
| Apply for student award at which level: | PhD |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |