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Article Citation - WoS: 3Citation - Scopus: 2Establishing the nimo6se8< Chevrel Phase as a Promising Material Using Dft(Wiley-v C H verlag Gmbh, 2024) Surucu, Gokhan; Surucu, Ozge; Usanmaz, Demet; Oezel, Faruk; Gencer, AysenurIn this study, the NiMo6Se8 Chevrel phase is analyzed using Density Functional Theory (DFT) and the Vienna Ab-initio Simulation Package (VASP). The analysis focuses on the phase's structural, electrical, and mechanical characteristics to fill gaps in the current literature. The presence of a rhombohedral crystal structure confirms its thermodynamic stability, as indicated by a negative formation enthalpy, which suggests that it can be synthesized under favorable conditions. The electronic properties of the phase are analyzed, indicating that it exhibits semiconductor characteristics with a bandgap of 1.07 eV. This makes it appropriate for various technological applications. The estimated elastic constants provide an indication of mechanical strength and flexibility, with a noticeable presence of anisotropic elasticity. The confirmation of dynamical stability is achieved by analyzing the phonon dispersion curve, which reveals the absence of any negative frequencies. Furthermore, the material has a low thermal conductivity, increasing its suitability for thermoelectric applications. The analysis emphasizes the versatile capabilities of the NiMo6Se8 Chevrel phase, especially in thermoelectric and energy storage applications, showcasing its promising potential for future technological implementation.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.