Title
Predviđanje struktura, energetski pejzaži i ispitivanje svojstava čistih i dopiranih jedinjenja na bazi TiO2 i hibridnih organsko-neorganskih materijala
Creator
Jovanović, Dušica, 1989-
CONOR:
141108745
Copyright date
2026
Object Links
Select license
Autorstvo-Nekomercijalno-Bez prerade 3.0 Srbija (CC BY-NC-ND 3.0)
License description
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Language
Serbian
Cobiss-ID
Theses Type
Doktorska disertacija
description
Datum odbrane: 19.06.2026.
Other responsibilities
University
Univerzitet u Nišu
Faculty
Prirodno-matematički fakultet
Group
Odsek za hemiju
Alternative title
Structure prediction, energy landscapes and investigation of properties of pristine and doped TiO2 based compounds and hybrid organic-inorganic materials
Publisher
[D. M. Jovanović]
Format
358 str.
description
Biografija: 344-345.
Bibliografija: str. 346-357.
description
Applied and Industrial Chemistry
Abstract (en)
Inorganic and hybrid organic–inorganic materials with potential applications in medicine and energy were designed and investigated, integrating theoretical and experimental approaches. Particular attention was devoted to titanium(IV) oxide in different crystalline polymorphs and in both 2D and 3D forms, including anionic and cationic doping, and the effect of oxygen substitution by sulfur in TiO2/TiS2 solid solutions on structural and electronic properties. Surface interactions of anatase (001 and 101), both undoped and doped with Au, Ag, and Cu cations, with glutamine in vacuum were also examined. Selected materials were synthesized, experimentally characterized, and applied in chosen photocatalytic reactions, thereby confirming theoretical results and establishing a relationship between structure and properties. The second part of the work focused on the design of lead-free hybrid organic–inorganic perovskites with the general formula ABX3, incorporating the guanidinium cation and non-toxic metal cations (Sn²⁺, Ge²⁺, Ba²⁺, Zn²⁺, Sr²⁺, Ca²⁺, Mg²⁺, Be²⁺) combined with halides (I⁻, Br⁻, Cl⁻, F⁻). The goal was to enhance chemical stability and reduce the band gap in order to improve solar cell efficiency. The obtained results confirm the reliability of the applied computational methods and provide a solid foundation for the further development of functional materials in energy applications, biomedicine, and environmental chemistry.
Authors Key words
energetski pejzaži, predviđanje struktura, DFT, TiO2, adsorpcija glutamina, čvrsti rastvori (TiO2/TiS2), hibridni organsko–neorganski perovskiti
Authors Key words
energy landscapes, structure prediction, DFT, TiO2, glutamine adsorption, solid solutions (TiO2/TiS2), hybrid organic–inorganic perovskites
Classification
544.022+546.824]:620.3(043.3)
Subject
P 410;
Т 150.
Type
Tekst
Abstract (en)
Inorganic and hybrid organic–inorganic materials with potential applications in medicine and energy were designed and investigated, integrating theoretical and experimental approaches. Particular attention was devoted to titanium(IV) oxide in different crystalline polymorphs and in both 2D and 3D forms, including anionic and cationic doping, and the effect of oxygen substitution by sulfur in TiO2/TiS2 solid solutions on structural and electronic properties. Surface interactions of anatase (001 and 101), both undoped and doped with Au, Ag, and Cu cations, with glutamine in vacuum were also examined. Selected materials were synthesized, experimentally characterized, and applied in chosen photocatalytic reactions, thereby confirming theoretical results and establishing a relationship between structure and properties. The second part of the work focused on the design of lead-free hybrid organic–inorganic perovskites with the general formula ABX3, incorporating the guanidinium cation and non-toxic metal cations (Sn²⁺, Ge²⁺, Ba²⁺, Zn²⁺, Sr²⁺, Ca²⁺, Mg²⁺, Be²⁺) combined with halides (I⁻, Br⁻, Cl⁻, F⁻). The goal was to enhance chemical stability and reduce the band gap in order to improve solar cell efficiency. The obtained results confirm the reliability of the applied computational methods and provide a solid foundation for the further development of functional materials in energy applications, biomedicine, and environmental chemistry.
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