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Article Citation - WoS: 2Citation - Scopus: 2Investigation of Tungsten-Based Seleno-Chevrel Compounds With Different Compositions for Efficient Water Splitting(Wiley-v C H verlag Gmbh, 2023) Dag, Tugce Sevinc; Surucu, Gokhan; Gencer, Aysenur; Surucu, Ozge; Ozel, Faruk; Ciftci, YaseminThis study investigates the photocatalytic water splitting performance for NixW6Se8(x=1,2,3,4)${\mathrm{N}}{{\mathrm{i}}_{\mathrm{x}}}{{\mathrm{W}}_6}{\mathrm{S}}{{\mathrm{e}}_8}\;( {x = 1, 2, 3, 4} )$ Chevrel phases with the chemical formula M(x)Mo(6)Ch(8), where M is a metal and Ch is a chalcogen, with x being 0, 1, 2, 3, or 4. Density Functional Theory (DFT) is used to study the NixW6Se8(x=1,2,3,4)${\mathrm{N}}{{\mathrm{i}}_{\mathrm{x}}}{{\mathrm{W}}_6}{\mathrm{S}}{{\mathrm{e}}_8}{\mathrm{\;}}( {x = 1, 2, 3, 4} )$ Chevrel phases, which includes earth-abundant elements for this specific study as an essential consideration for photocatalytic water splitting. The electronic properties are calculated for the NiW6Se8 and Ni2W6Se8 compounds with thermodynamical, mechanical, and dynamic stabilities. For photocatalytic water splitting, the band gaps below 1.23 eV are excluded, and the conduction and valence band levels are determined to examine the reduction and oxidation potentials for efficient photocatalytic water-splitting materials. An examination of the selected band gaps, along with the conduction and valence band levels, reveals that NiW6Se8 is suitable for both reduction and oxidation reactions; whereas, Ni2W6Se8 is a convenient material only for the reduction reaction. This is the first attempt, as far as the literature reveals, to study Chevrel phases in detail and to identify a suitable compound for photocatalytic water splitting.Article Citation - WoS: 7Citation - Scopus: 7Dft Insights Into Noble Gold-Based Compound Li5aup2: Effect of Pressure on Physical Properties(Amer Chemical Soc, 2023) Surucu, Gokhan; Gencer, Aysenur; Surucu, Ozge; Ali, Md. AshrafIn this study, the Li5AuP2 compound is investigated in detail due to the unique chemical properties of gold that are different from other metals. Pressure is applied to the compound from 0 to 25 GPa to reveal its structural, mechanical, electronic, and dynamical properties using density functional theory (DFT). Within this pressure range, the compound is optimized with a tetragonal crystal structure, making it mechanically and dynam-ically stable above 18 GPa and resulting in an increment of bulk, shear, and Young's moduli of Li5AuP2. Pressure application, furthermore, changes the brittle or ductile nature of the compound. The anisotropic elastic and sound wave velocities are visualized in three dimensions. The thermal properties of the Li5AuP2 compound are obtained, including enthalpy, free energy, entropy x T, heat capacity, and Debye temperature. The electronic properties of the Li5AuP2 compound are studied using the Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE) functionals. The pressure increment is found to result in higher band gap values. The Mulliken and bond overlap populations are also determined to reveal the chemical nature of this compound. The optical properties, such as dielectric functions, refractive index, and energy loss function of the Li5AuP2 compound, are established in detail. To our knowledge, this is the first attempt to study this compound in such detail, thus, making the results obtained here beneficial for future studies related to the chemistry of gold.Article Citation - WoS: 19Citation - Scopus: 19A Study on the Dark and Illuminated Operation of Al/Si3< Schottky Photodiodes: Optoelectronic Insights(Springer Heidelberg, 2024) Surucu, Ozge; Yildiz, Dilber Esra; Yildirim, MuratThis work extensively investigates the operation of an Al/ Si3N4/p-Si Schottky-type photodiode under dark and varying illumination intensities. The photodiode is fabricated by employing the metal-organic chemical vapor deposition (MOCVD) method. A thorough electrical characterization is performed at room temperature, encompassing measurements of current-voltage (I-V), current-time (I-t), capacitance-time (C-t), and conductance time (G-t). The photodiode's rectification factor and reverse bias area increased under illumination. The relationship between light power density, barrier height, and diode ideality factor is found. The study also found a strong correlation between light intensity and applied voltage on series resistance (R-s) and shunt resistance (R-sh). R-s values are calculated using Cheung's functions, revealing the diode's resistance behavior. The study also examines the photodiode's photoconductivity and photoconductance, finding a non-linear relationship between photocurrent and illumination intensity, suggesting bimolecular recombination. Calculated photosensitivity (K), responsivity (R), and detectivity (D*) values show the device's light response effectiveness, but efficiency decreases at higher illumination intensities. Transient experiments indicate stable and reproducible photocurrent characteristics, revealing photogenerated charge temporal evolution. This study provides a complete understanding of the Al/Si3N4/p-Si Schottky photodiode's behavior under different illumination intensities. The findings advance optoelectronic device knowledge and enable their use in advanced technologies.