WoS İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12573/394
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Article Citation - WoS: 5Citation - Scopus: 5Structural and Electronic Transformations of GeSe2 Glass Under High Pressures Studied by X-Ray Absorption Spectroscopy(Natl Acad Sciences, 2024-03-27) Mijit, Emin; Durandurdu, Murat; Rodrigues, Joao Elias F. S.; Trapananti, Angela; Rezvani, S. Javad; Rosa, Angelika Dorothea; Di Cicco, Andrea; Javad Rezvani, S.Pressure-induced transformations in an archetypal chalcogenide glass (GeSe2) have been investigated up to 157 GPa by X-ray absorption spectroscopy (XAS) and molecular dynamics (MD) simulations. Ge and Se K-edge XAS data allowed simultaneous tracking of the correlated local structural and electronic changes at both Ge and Se sites. Thanks to the simultaneous analysis of extended X-ray absorption fine structure (EXAFS) signals of both edges, reliable quantitative information about the evolution of the first neighbor Ge-Se distribution could be obtained. It also allowed to account for contributions of the Ge-Ge and Se-Se bond distributions (chemical disorder). The low-density to high-density amorphous-amorphous transformation was found to occur within 10 to 30 GPa pressure range, but the conversion from tetrahedral to octahedral coordination of the Ge sites is completed above similar to 80 GPa. No convincing evidence of another high-density amorphous state with coordination number larger than six was found within the investigated pressure range. The number of short Ge-Ge and Se-Se "wrong" bonds was found to increase upon pressurization. Experimental XAS results are confirmed by MD simulations, indicating the increase of chemical disorder under high pressure.Article Citation - WoS: 3Citation - Scopus: 3Amorphous Boron Phosphide: An Ab Initio Investigation(Elsevier, 2021-10) Bolat, Suleyman; Durandurdu, MuratWe generate a structural model of amorphous boron phosphide (BP) by quenching the melt via ab initio molecular dynamics calculations and compare it structurally and electrically with the crystal. We find that both phases of BP have a significantly different short-range order. Namely, the amorphous network presents strong chemical disorder and structural defects. P-atoms form only undercoordinated defects while B atoms present both undercoordinated and overcoordinated defects. The mean coordination number of B and P atoms is 4.17 and 3.69, correspondingly. Some of overcoordinated B atoms with chemical disorder yield the formation of pentagonal-pyramid-like motifs and a cage-like B10 cluster in the amorphous network. About 13 % volume expansion is observed by amorphization, probably due to the low-coordinated structural defects. The amorphous configuration is semiconductor as in the crystal but has a smaller energy band gap.