Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/11147/7148
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Article Citation - WoS: 50Citation - Scopus: 52Monitoring the Characteristic Properties of Ga-Doped Zno by Raman Spectroscopy and Atomic Scale Calculations(Elsevier, 2019) Horzum, Şeyda; Horzum, Şeyda; İyikanat, Fadıl; Çelebi, Cem; Senger, Ramazan Tuğrul; Senger, Ramazan Tuğrul; Çelebi, Cem; Sbeta, Mohamed; Yıldız, Abdullah; Serin, Tülay; 04.05. Department of Pyhsics; 04. Faculty of Science; 01. Izmir Institute of TechnologyWe experimentally and theoretically study how the structural and vibrational properties of zinc oxide (ZnO) are modified upon Gallium (Ga) doping. The characteristics of Ga-doped ZnO thin films which are synthesized by sol-gel spin coating method on glass substrates are monitored by using X-ray diffraction (XRD) and Raman scattering measurements. For atomic-level understanding of the experimental findings state-of-the-art density functional theory (DFT) based calculations are also performed. DFT calculations reveal that both the substitution and adsorption of Ga atoms in ZnO are energetically possible and substitutional doping in ZnO is the most favourable scenario. XRD measurements show that all the films are in wurtzite structure and the crystallite size of the films decreases with increasing Ga doping. In addition, Raman analysis show that strong vibrational modes at about 100 and 441 cm(-1) are associated with E-2(low) and E-2(high) phonon branches of ZnO, respectively. While the frequency of the E-2(low) mode downshifts with increasing Ga concentration, the E-2(high) phonon mode is not affected by the Ga doping. Furthermore, E-Ga phonon branch, stemming from the substituted Ga atoms, emerges at low frequencies. It is also seen that the Raman intensity of the E-G(a) peak linearly increases with increasing Ga concentration. Experimental results on the vibrational properties are in good agreement with the ab initio phonon calculations. (C) 2018 Elsevier B.V. All rights reserved.Article Citation - WoS: 35Citation - Scopus: 33Portlandite Crystal: Bulk, Bilayer, and Monolayer Structures(American Physical Society, 2015) Aierken, Y.; Şahin, Hasan; Şahin, Hasan; Horzum, Şeyda; Senger, Ramazan Tuğrul; Chen, B.; Senger, Ramazan Tugrul; Tongay, S.; Peeters, François M.; 04.04. Department of Photonics; 04.05. Department of Pyhsics; 04. Faculty of Science; 01. Izmir Institute of TechnologyCa(OH)2 crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, vibrational, and mechanical properties of bulk, bilayer, and monolayer structures of this material. Different from other lamellar structures such as graphite and transition-metal dichalcogenides, intralayer bonding in Ca(OH)2 is mainly ionic, while the interlayer interaction remains a weak dispersion-type force. Unlike well-known transition-metal dichalcogenides that exhibit an indirect-to-direct band gap crossover when going from bulk to a single layer, Ca(OH)2 is a direct band gap semiconductor independent of the number layers. The in-plane Young's modulus and the in-plane shear modulus of monolayer Ca(OH)2 are predicted to be quite low while the in-plane Poisson ratio is larger in comparison to those in the monolayer of ionic crystal BN. We measured the Raman spectrum of bulk Ca(OH)2 and identified the high-frequency OH stretching mode A1g at 3620cm-1. In this study, bilayer and monolayer portlandite [Ca(OH)2] are predicted to be stable and their characteristics are analyzed in detail. Our results can guide further research on ultrathin hydroxites.