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Title: Portlandite crystal: Bulk, bilayer, and monolayer structures
Authors: Aierken, Y.
Şahin, Hasan
İyikanat, Fadıl
Horzum, Şeyda
Süslü, A.
Chen, B.
Senger, Ramazan Tugrul
Tongay, S.
Peeters, François M.
Keywords: Monolayer structures
Lamellar structures
Total energy
Cohesive energy
Ab initio calculations
Publisher: American Physical Society
Source: Aierken, Y., Şahin, H., İyikanat, F., Horzum, Ş., Süslü, A., Chen, B., Senger, R.T., Tongay, S.,and Peeters, F.M. (2015). Portlandite crystal: Bulk, bilayer, and monolayer structures. Physical Review B - Condensed Matter and Materials Physics, 91(24). doi:10.1103/PhysRevB.91.245413
Abstract: Ca(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.
ISSN: 1098-0121
Appears in Collections:Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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