Journal
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Volume 77, Issue -, Pages 833-847Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2052520621008891
Keywords
TiO2/TiS2; ab initio; anion substitution; electronic properties; phase transition
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Funding
- Ministry of Education, Science, and Technological Development of Serbia
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Recent research investigated the crystal structures of TiO1-xSx solid solutions using an ab initio method, showing novel phase transitions and predicted structures. Electronic properties of mixed TiO1-xSx compounds in crystal form were described for the first time, followed by a detailed study of the structure-property relationship with potential industrial and technological applications.
Recent studies of TiO2/TiS2 nanostructures with various morphologies have been reported, usually showing improved properties with applications from electronics and catalysis to solar cells and medicine. However, there is a limited number of studies on the crystal structures of TiO2/TiS(2)compounds with corresponding properties. In this research, relevant crystal structures of TiO1-xSx (x = 0, 0.25, 0.5, 0.75 and 1) solid solutions were investigated using an ab initio method. For each composition, crystal structures adopting anatase, rutile and CdI2 structure type were calculated on LDA-PZ and GGA-PBE levels of theory. Novel phase transitions and predicted structures are presented, and apart from several interesting metastable structures, a very interesting pressure-induced phase transition is found in the TiOS compound. Furthermore, electronic properties were studied through the dependence of semiconducting properties on dopant concentration. The first description of the electronic properties of the mixed TiO1-xSx compounds in crystal form has been presented, followed by a detailed study of the structure-property relationship, which will possibly have numerous industrial and technological applications.
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