Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection

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Department: search.filters.department.Izmir Institute of TechnologySubject: search.filters.subject.DFT calculations

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  • Article
    Citation - Scopus: 9
    Enhancing Visible Light Photocatalytic Activity of Holmium Doped G-C3n4 and Dft Theoretical Insights
    (Springer, 2024) Yavuz,A.; Aydin,D.; Disli,B.; Ozturk,T.; Gul,B.; Gubbuk,I.H.; Ersoz,M.
    In the search of novel photocatalysts to increase the effect of visible light in photocatalysis, g-C3N4 (CN) has become a shining star. Rare earth metals have been used as dopant material to reinforce the photocatalytic activity of CN due to their unique electron configuration recently. In this present study, the pure and different amounts of Ho-doped g-C3N4 (HoCN) photocatalysts were successfully synthesized using urea as a precursor by the one-pot method. Morphological, structural, optical, and vibrational properties of the synthesized photocatalysts were characterized by SEM, EDX, XRD, TGA, XPS, FTIR, PL, TRPL, Raman, DRS, and BET analyses. In addition, theoretical calculations using density functional theory (DFT) were meticulously carried out to delve the changes in the structural and electronic structure of CN with holmium doping. According to calculations, the chemical potential, electrophilicity, and chemical softness are higher for HoCN, while HOMO–LUMO gap, dipole moment, and the chemical hardness are lower for the pure one. Thus, holmium doping becomes desirable with low chemical hardness which indicates more effectivity and smaller HOMO–LUMO gap designate high chemical reactivity. To determine the photocatalytic efficiency of the pure and doped CN photocatalysts, the degradation of methylene blue (MB) was monitored under visible light. The results indicate that holmium doping has improved the photocatalytic activities of CN samples. Most strikingly, this improvement is noticeable for the 0.2 mmol doped CN sample that showed two times better photocatalytic activity than the pure one. © The Author(s) 2024.
  • Article
    Citation - WoS: 5
    Citation - Scopus: 5
    Van Der Waals Heterostructures of Alas and Inse: Stacking-Dependent Raman Spectra and Electric Field Dependence of Electronic Properties
    (Elsevier B.V., 2024) Yayak,Y.O.; Topkiran,U.C.; Yagmurcukardes,M.; Sahin,H.
    In the present work, the electronic and vibrational properties of a van der Waals type heterostructure, composed of single layers of AlAs and InSe, are investigated using density functional theory (DFT)-based first-principles calculations. Vibrational analyses reveal that dynamically stable single layers of AlAs and InSe form van der Waals type heterostructure which is shown to exhibit stacking-dependent Raman spectra by means of the frequency shifts. According to our findings, a type-II band alignment with a direct band gap of 1.84 eV is found in the ground state stacking of AlAs/InSe vertical heterostructure, in contrast to the indirect band gap behaviors of each individual layer. Moreover, the application of an external vertical electric field shows that the both band alignment type and the electronic behavior of the heterostructure can be tuned. The heterostructure is found to exhibit direct to indirect band gap transition under negative electric field as well as a transition from type-II to type-I heterojunction under negative fields up to 0.3 V/Å. The stronger fields along the same direction results in overlapping of valence states of each layer and lead to a non-linear change of the energy band gap. Overall, the predicted van der Waals type heterobilayer of InSe and AlAs with stacking-dependent vibrational features and well-controlled electronic properties under external field is shown to be potential candidate for optical and optoelectronic applications. © 2024 Elsevier B.V.