GaN: From three-to two-dimensional single-layer crystal and its multilayer van der Waals solids

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buir.contributor.authorÇıracı, Salim
buir.contributor.authorDurgun, Engin
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage085431-11en_US
dc.citation.issueNumber8en_US
dc.citation.spage085431-1en_US
dc.citation.volumeNumber93en_US
dc.contributor.authorOnen, A.en_US
dc.contributor.authorKecik, D.en_US
dc.contributor.authorDurgun, Enginen_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2018-04-12T10:44:08Z
dc.date.available2018-04-12T10:44:08Z
dc.date.issued2016-02en_US
dc.departmentDepartment of Physicsen_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.description.abstractThree-dimensional (3D) GaN is a III-V compound semiconductor with potential optoelectronic applications. In this paper, starting from 3D GaN in wurtzite and zinc-blende structures, we investigated the mechanical, electronic, and optical properties of the 2D single-layer honeycomb structure of GaN (g-GaN) and its bilayer, trilayer, and multilayer van der Waals solids using density-functional theory. Based on high-temperature ab initio molecular-dynamics calculations, we first showed that g-GaN can remain stable at high temperature. Then we performed a comparative study to reveal how the physical properties vary with dimensionality. While 3D GaN is a direct-band-gap semiconductor, g-GaN in two dimensions has a relatively wider indirect band gap. Moreover, 2D g-GaN displays a higher Poisson ratio and slightly less charge transfer from cation to anion. In two dimensions, the optical-absorption spectra of 3D crystalline phases are modified dramatically, and their absorption onset energy is blueshifted. We also showed that the physical properties predicted for freestanding g-GaN are preserved when g-GaN is grown on metallic as well as semiconducting substrates. In particular, 3D layered blue phosphorus, being nearly lattice-matched to g-GaN, is found to be an excellent substrate for growing g-GaN. Bilayer, trilayer, and van der Waals crystals can be constructed by a special stacking sequence of g-GaN, and they can display electronic and optical properties that can be controlled by the number of g-GaN layers. In particular, their fundamental band gap decreases and changes from indirect to direct with an increasing number of g-GaN layers.en_US
dc.description.provenanceMade available in DSpace on 2018-04-12T10:44:08Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 179475 bytes, checksum: ea0bedeb05ac9ccfb983c327e155f0c2 (MD5) Previous issue date: 2016en
dc.identifier.doi10.1103/PhysRevB.93.085431en_US
dc.identifier.issn2469-9950
dc.identifier.urihttp://hdl.handle.net/11693/36555
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttps://doi.org/10.1103/PhysRevB.93.085431en_US
dc.source.titlePhysical Review Ben_US
dc.titleGaN: From three-to two-dimensional single-layer crystal and its multilayer van der Waals solidsen_US
dc.typeArticleen_US

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