Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/5896
Title: Vacancy formation and oxidation characteristics of single layer TiS3
Authors: İyikanat, Fadıl
Şahin, Hasan
Senger, Ramazan Tugrul
Peeters, François M.
Keywords: Single crystal surfaces
Inorganic compounds
Transition metals
Energy gap
Binding energy
Issue Date: 14-May-2015
Publisher: American Chemical Society
Source: İyikanat, F., Şahin, H., Senger, R.T., and Peeters, F.M. (2015). Vacancy formation and oxidation characteristics of single layer TiS3. Journal of Physical Chemistry C, 119(19), 10709-10775. doi:10.1021/acs.jpcc.5b01562
Abstract: The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3 is a direct band gap semiconductor, and the bonding nature of the crystal is fundamentally different from other transition metal chalcogenides. The negatively charged surfaces of single layer TiS3 makes this crystal a promising material for lubrication applications. The formation energies of possible vacancies, i.e. S, Ti, TiS, and double S, are investigated via total energy optimization calculations. We found that the formation of a single S vacancy was the most likely one among the considered vacancy types. While a single S vacancy results in a nonmagnetic, semiconducting character with an enhanced band gap, other vacancy types induce metallic behavior with spin polarization of 0.3-0.8 μB. The reactivity of pristine and defective TiS3 crystals against oxidation was investigated using conjugate gradient calculations where we considered the interaction with atomic O, O2, and O3. While O2 has the lowest binding energy with 0.05-0.07 eV, O3 forms strong bonds stable even at moderate temperatures. The strong interaction (3.9-4.0 eV) between atomic O and TiS3 results in dissociative adsorption of some O-containing molecules. In addition, the presence of S-vacancies enhances the reactivity of the surface with atomic O, whereas it had a negative effect on the reactivity with O2 and O3 molecules.
URI: https://doi.org/10.1021/acs.jpcc.5b01562
http://hdl.handle.net/11147/5896
ISSN: 1932-7447
1932-7455
Appears in Collections:Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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