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Author: Surucu, O.Subject: Density functional theory

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Now showing 1 - 3 of 3
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    Article
    Citation - WoS: 30
    Citation - Scopus: 32
    Equiatomic Quaternary Heusler Compounds Tivfez (z=al, Si, Ge): Half-Metallic Ferromagnetic Materials
    (Elsevier Science Sa, 2021) Gencer, A.; Surucu, O.; Usanmaz, D.; Khenata, R.; Candan, A.; Surucu, G.
    Equiatomic quaternary Heusler compounds (EQHCs) are very promising materials for spintronic applications due to their excellent electronic and magnetic properties. In this study, structural, electronic, magnetic, mechanic, and dynamic properties of TiVFeZ (Z=Al, Si, Ge) EQHCs are investigated. Three nonequivalent structural configurations of alpha, beta, and gamma type structures are considered. The gamma is defined as the most stable phase for all these compounds and has a half-metallic character. The predicted Curie temperatures of TiVFeAl, TiVFeSi, and TiVFeGe compounds are about 488 K, 256 K, and 306 K, respectively. We also show that TiVFeZ (Z=Al, Si, Ge) have thermodynamic, dynamic, and mechanical stabilities. The presented results reveal that these compounds are potential materials for spintronics applications. (C) 2021 Elsevier B.V. All rights reserved.
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    Article
    Citation - WoS: 10
    Citation - Scopus: 9
    Innovative 2d Materials for Efficient Photocatalysis: a Comparative Study for Wsi2n4, Wge2n4, and Their Janus Counterpart Wsigen4 Monolayers
    (Pergamon-elsevier Science Ltd, 2024) Himmet, F.; Surucu, G.; Lisesivdin, S. B.; Surucu, O.; Altuntas, G.; Bostan, B.; Gencer, A.
    In pursuit of environmentally friendly and effective photocatalytic materials for water splitting, this research paper presents a thorough evaluation of WSi2N4, WGe2N4, and their Janus counterpart WSiGeN4 monolayers through the application of Density Functional Theory. The study elucidates the optical, electronic, and structural characteristics of these monolayers, thereby demonstrating their potential as highly favorable contenders for applications involving photocatalytic water splitting. By means of comprehensive optimization and analysis, it is shown that these monolayers possess advantageous characteristics, such as favorable band gaps, stable work functions, and stability over a broad pH range. These attributes are of utmost importance in ensuring the effectiveness of hydrogen evolution reaction (HER). The inclusion of Janus WSiGeN4, which possesses an intrinsic mirror asymmetry, significantly improves the photocatalytic efficacy of the material. This is achieved by meeting the demands of optimal redox reaction levels in both the conduction and valence bands. In conjunction with machine learning force fields, ab initio molecular dynamics (AIMD) simulations validate the thermal stability of these monolayers at 300 K. In addition, our analysis of the optical properties reveals substantial absorption in the visible spectrum - vital for photocatalytic applications powered by solar energy. In summary, the research highlights the potential of Janus WSiGeN4, WGe2N4, and WSi2N4 monolayers as multifunctional and effective substances for forthcoming photocatalytic water -splitting systems. This advancement indicates of a significant stride in the direction of sustainable energy solution development.
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    Article
    Citation - WoS: 5
    Citation - Scopus: 4
    Pressure and Spin Effect on the Stability, Electronic and Mechanic Properties of Three Equiatomic Quaternary Heusler (fevhfz, Z = Al, Si, and Ge) Compounds
    (Elsevier, 2021) Surucu, G.; Gencer, A.; Surucu, O.; Usanmaz, D.; Candan, A.
    In this paper, three equiatomic quaternary Heusler compounds -FeVHfZ (Z = Al, Si, and Ge) - are investigated for their structural, magnetic, electronic, mechanic, and lattice dynamic properties under pressure effect. These compounds are optimized for under three structural types and three magnetic phases: beta is the most stable structure with ferromagnetic phase. The electronic properties reveal that FeVHfAl is a half-metal, and that FeVHfSi and FeVHfGe are spin gapless semiconductors. In addition to electronic band structure, possible hybridization and partial density of states are presented. Furthermore, the mechanical properties are studied, and the three-dimensional direction-dependent mechanical properties are visualized under varying pressure effects. Our results reveal the half-metal and spin gapless semiconductor nature of the ferromagnetic FeVHfZ com-pounds, making them promising materials for spintronics applications.