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  h-AlN-Mg(OH)2 van der Waals bilayer heterostructure: Tuning the excitonic characteristics

Bacaksiz, C., Dominguez, A., Rubio, A., Senger, R. T., & Sahin, H. (2017). h-AlN-Mg(OH)2 van der Waals bilayer heterostructure: Tuning the excitonic characteristics. Physical Review B, 95(7): 075423. doi:10.1103/PhysRevB.95.075423.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-7BA9-7 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-910C-B
Genre: Journal Article

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PhysRevB.95.075423.pdf (Publisher version), 2MB
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PhysRevB.95.075423.pdf
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2017
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© American Physical Society

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https://dx.doi.org/10.1103/PhysRevB.95.075423 (Publisher version)
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https://arxiv.org/abs/1702.00986 (Preprint)
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 Creators:
Bacaksiz, C.1, Author
Dominguez, A.2, 3, Author              
Rubio, A.2, 4, Author              
Senger, R. T.1, Author
Sahin, H.5, Author
Affiliations:
1Department of Physics, Izmir Institute of Technology, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
3Center for Free-Electron Laser Science, ou_persistent22              
4Nano-Bio Spectroscopy Group and ETSF, Department Fisica de Materiales, Universidad del Pais Vasco, CFM CSIC-UPV/EHU-MPC and DIPC, ou_persistent22              
5Department of Photonics, Izmir Institute of Technology, ou_persistent22              

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Free keywords: DER-WAALS HETEROSTRUCTURES; P-N-JUNCTIONS; MAGNESIUM-HYDROXIDE; MOLECULAR-DYNAMICS; NANOSHEETS; CRYSTALS; GRAPHENE; 1ST-PRINCIPLES; NANOSTRUCTURES; MG(OH)(2)
 Abstract: Motivated by recent studies that reported the successful synthesis of monolayer Mg(OH)2 [Suslu et al., Sci. Rep. 6, 20525 (2016)] and hexagonal (h−)AlN [Tsipas et al., Appl. Phys. Lett. 103, 251605 (2013)], 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.

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Language(s): eng - English
 Dates: 2016-10-142017-01-202017-02-212017-02-21
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.95.075423
arXiv: 1702.00986
 Degree: -

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Project name : The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). C.B. and R.T.S. acknowledge the support from TUBITAK Project No. 114F397. H.S. acknowledges support from Bilim Akademisi—The Science Academy, Turkey, under the BAGEP program. H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 116C073. A.R. and A.D. acknowledge financial support from the European Research Council (Grant No. ERC-2015-AdG-694097), Spanish Grant No. FIS2013-46159-C3-1-P, Grupos Consolidados (Grant No. IT578-13), and AFOSR Grants No. FA2386-15-1-0006 AOARD 144088, No. H2020-NMP-2014, Project MOSTOPHOS (Grant No. 646259), and COST Action Grant No. MP1306 (EUSpec).
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 95 (7) Sequence Number: 075423 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008