Photonics / Fotonik

Permanent URI for this collectionhttps://hdl.handle.net/11147/2590

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Author: search.filters.author.Mortazavi, Bohayra

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  • Article
    Citation - WoS: 13
    Citation - Scopus: 13
    A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, Zrs3, Zrse3 and Zrte3 Monolayers
    (MDPI, 2022) Mortazavi, Bohayra; Shojaei, Fazel; Yağmurcukardeş, Mehmet; Makaremi, Meysam; Zhuang, Xiaoying
    In a recent advance, zirconium triselenide (ZrSe3) nanosheets with anisotropic and strain-tunable excitonic response were experimentally fabricated. Motivated by the aforementioned progress, we conduct first-principle calculations to explore the structural, dynamic, Raman response, electronic, single-layer exfoliation energies, and mechanical features of the ZrX3 (X = S, Se, Te) monolayers. Acquired phonon dispersion relations reveal the dynamical stability of the ZrX3 (X = S, Se, Te) monolayers. In order to isolate single-layer crystals from bulk counterparts, exfoliation energies of 0.32, 0.37, and 0.4 J/m2 are predicted for the isolation of ZrS3, ZrSe3, and ZrTe3 monolayers, which are comparable to those of graphene. ZrS3 and ZrSe3 monolayers are found to be indirect gap semiconductors, with HSE06 band gaps of 1.93 and 1.01 eV, whereas the ZrTe3 monolayer yields a metallic character. It is shown that the ZrX3 nanosheets are relatively strong, but with highly anisotropic mechanical responses. This work provides a useful vision concerning the critical physical properties of ZrX3 (X = S, Se, Te) nanosheets.
  • Article
    Citation - WoS: 40
    Citation - Scopus: 38
    Anisotropic and Outstanding Mechanical, Thermal Conduction, Optical, and Piezoelectric Responses in a Novel Semiconducting Bcn Monolayer Confirmed by First-Principles and Machine Learning
    (Elsevier, 2022) Mortazavi, Bohayra; Fazel Shojaei; Yağmurcukardeş, Mehmet; Alexander Shapeev; Xiaoying Zhuang
    Graphene-like nanomembranes made of the neighboring elements of boron, carbon and nitrogen elements, are well-known of showing outstanding physical properties. Herein, with the aid of density functional theory (DFT) calculations, various atomic configurations of the graphene-like BCN nanosheets are investigated. DFT results reveal that depending on the atomic arrangement, the BCN monolayers may display semimetallic Dirac cone or semiconducting electronic nature. BCN nanosheets are also found to exhibit high piezoelectricity and carrier mobilities with considerable in-plane anisotropy, depending on the atomic arrangement. For the predicted most stable BCN monolayer, thermal and mechanical properties are explored using machine learning interatomic potentials. The room temperature tensile strength and lattice thermal conductivity of the most stable BCN monolayer are estimated to be orientation-dependent and remarkably high, over 78 GPa and 290 W/m.K, respectively. In addition, the thermal expansion coefficient of the monolayer BCN at room temperature is estimated to be −3.2 × 10−6 K−1, which is close to that of the graphene. The piezoelectric response of the herein proposed BCN lattice is also predicted to be close to that of the h-BN monolayer. Presented results highlight outstanding physics of the BCN nanosheets.