First principles study of electronic structure, structural and optical properties of Mg3Si2O5(OH)4

Adebayo, G.A.; Zhanabergenov, Zh.; Ernazarov, U. K.; Badmus, B. S.; Anusionwu, B. C.

doi:10.1016/j.clay.2014.03.003

Cited by 6 publications

(1 citation statement)

References 17 publications

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“…Figure 1(e) shows the band structure for the antigorite model used in simulations, which yield a direct bandgap of approximately 4.2 eV. This result is also in agreement with calculations made for lizardite, another serpentine mineral, where ∼4 eV bandgap was found [34]. By projecting the density of states in different atomic species, it is possible to observe that the top of the valence band is mainly due to oxygen atoms and the bottom of the conduction band has a predominant influence of silicon atoms.…”

Section: Resultssupporting

confidence: 85%

Exfoliation and characterization of a two-dimensional serpentine-based material

et al. 2019

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We report on an experimental investigation of serpentine, an abundant phyllosilicate, as an alternative source of two-dimensional (2D) nanomaterials. We show, through scanning probe microscopy (SPM) measurements, that natural serpentine mineral can be mechanically exfoliated down to few-layer flakes, where monolayers can be easily resolved. The parent serpentine bulk material was initially characterized via conventional techniques like XRD, XPS, FTIR and Raman spectroscopies and the results show that it is predominantly constituted by the antigorite mineral. From ab initio calculations using density functional theory, we also determine the geometry and electronic structure of antigorite, the observed structural form of serpentine. Additionally, we further characterized electrical and mechanical properties of the obtained 2D material flakes using SPM and broadband synchrotron infrared nanospectroscopy. Wavelength tuning of the serpentine vibrational resonances, assigned to in-and out-of-plane molecular vibrations, are observed and compared with the FTIR characterization of the parent bulk material. They show that there is no degradation of serpentine's structural properties during its mechanical exfoliation down to nanometer-thin sheets. Therefore, our results introduce the serpentine mineral as an attractive low-cost candidate in 2D materials applications.

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Section: Resultssupporting

confidence: 85%