Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/6338
Title: h-AlN-Mg(OH)2 van der Waals bilayer heterostructure: Tuning the excitonic characteristics
Authors: Bacaksız, Cihan
Dominguez, A.
Rubio, A.
Senger, Ramazan Tuğrul
Şahin, Hasan
Bacaksız, Cihan
Senger, Ramazan Tuğrul
Şahin, Hasan
Keywords: Bethe-Salpeter equation
Heterostructures
Density functional theory
Monolayer
Issue Date: Feb-2017
Publisher: American Physical Society
Source: Bacaksız, C., Dominguez, A., Rubio, A., Senger, R. T., and Şahin, H. (2017). h-AlN-Mg(OH)2 van der Waals bilayer heterostructure: Tuning the excitonic characteristics. Physical Review B, 95(7). doi:10.1103/PhysRevB.95.075423
Abstract: Motivated by recent studies that reported the successful synthesis of monolayer Mg(OH)2 [Suslu, Sci. Rep. 6, 20525 (2016)2045-232210.1038/srep20525] and hexagonal (h-)AlN [Tsipas, Appl. Phys. Lett. 103, 251605 (2013)APPLAB0003-695110.1063/1.4851239], we investigate structural, electronic, and optical properties of vertically stacked h-AlN and Mg(OH)2, through ab initio density-functional theory (DFT), many-body quasiparticle calculations within the GW approximation and the Bethe-Salpeter equation (BSE). It is obtained that the bilayer heterostructure prefers the AB′ stacking having direct band gap at the Γ with Type-II band alignment in which the valance band maximum and conduction band minimum originate from different layer. Regarding the optical properties, the imaginary part of the dielectric function of the individual layers and heterobilayer are investigated. The heterobilayer possesses excitonic peaks, which appear only after the construction of the heterobilayer. The lowest three exciton peaks are analyzed in detail by means of band decomposed charge density and the oscillator strength. Furthermore, the wave function calculation shows that the first peak of the heterobilayer originates from spatially indirect exciton where the electron and hole localized at h-AlN and Mg(OH)2, respectively, which is important for the light harvesting applications.
URI: http://doi.org/10.1103/PhysRevB.95.075423
http://hdl.handle.net/11147/6338
ISSN: 2469-9950
2469-9950
2469-9969
Appears in Collections:Photonics / Fotonik
Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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