Yazar "Kutluca, Abdullah" seçeneğine göre listele

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  • Küçük Resim
    Öğe
    Exploring the impact of van der Waals-corrected exchange-correlation functional on the physical properties of layered GeSe compound
    (Elsevier, 2024) Kutluca, Abdullah; Deligöz, Engin; Özışık, Hacı
    We have investigated the effects of weak interactions on structural, electronic properties with mechanical and dynamical stability on naturally layered alpha-, beta-, and gamma-phases of GeSe compound using first-principles calculations. The structural and elastic results indicated that Grimme method with Becke-Johnson damping function (DFT-D3 (BJ), takes into account the vdW-dispersion energy-correction, have more accuracy than the standard DFT-PBE. Our results show that the layered GeSe in considered phases have a relatively low mechanical property, indicating they are likely to have low thermal conductivity. The electronic band structures indicate that the considered phases are suitable for optoelectronic applications. Additionally, the phonon dispersion curves and phonon density of states indicate strong anharmonic interactions, which could contribute to high thermoelectric performance.
  • Küçük Resim
    Öğe
    GeSe bileşiğinin iki ve üç boyutlu kristal yapılarının kararlılıklarının ab-initio yöntemle incelenmesi
    (Aksaray Üniversitesi Fen Bilimleri Enstitüsü, 2022) Kutluca, Abdullah; Deligöz, Engin
    Bu tez çalışmasında, GeSe bileşiğinin ?, ? ve ? fazlarının iki ve üç boyutlu kristal yapılarının yapısal, elektronik, mekanik, termodinamik ve termoelektrik özellikleri yoğunluk fonksiyoneli teorisine dayanan ab initio metoduyla incelendi. Değiş-tokuş korelasyon enerjisinin hesabında genelleştirilmiş grandyent yaklaşımı ve Grimme methodu kullanıldı. GeSe bileşiğinin elektronik bant yapıları, elastik sabitleri, polikristal özellikleri hesaplandı ve yorumlandı. Ayrıca, fonon dağınımı ve fonon durum yoğunlukları, termodinamik ve termoelektrik özellikler detaylı incelendi. Hesaplanan örgü parametreleri kuramsal ve deneysel çalışmalar ile uyum içindedir. GeSe bileşiğinin ?, ? ve ? fazları mekaniksel ve dinamik yönden kararlılık göstermektedir.
  • Küçük Resim
    Öğe
    Impact of van der Waals corrected functionals on monolayer GeSe polymorphs: An in-depth exploration
    (Elsevier B.V., 2024) Kutluca, Abdullah; Deligöz, Engin; Özışık, Hacı
    A comprehensive ab initio calculations were conducted to analyze the structural, electronic, elastic, and phonon characteristics of monolayer GeSe polymorphs, utilizing various van der Waals corrections. The physical properties of layered GeSe polymorphs were investigated using the Perdew-Burke-Ernzerhof exchange–correlation functional, implemented within a generalized gradient approximation. The study presents findings on the effects of the DFT-D3 and DFT-D3(BJ) functionals with Grimme correction on the ground state properties, with a focus on weak van der Waals interactions. The mechanical and dynamic stability of monolayer GeSe polymorphs is indicated by the analysis of the elastic constants and phonon dispersion curves. Monolayer GeSe polymorphs are found to have an indirect band gap semiconductor structure using HSE06 for the considered phases. The band gaps of these polymorphs are predicted to range from approximately 0.95 to 2.47 eV, which falls within a highly useful energy range for practical applications. Additionally, this study is the first to investigate the anisotropic mechanical properties of these materials.