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      First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn2 1 Phase

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          Abstract

          The structural, mechanical, and electronic properties, as well as stability, elastic anisotropy and effective mass of AlN/GaN/InN in the Pmn2 1 phase were determined using density functional theory (DFT). The phonon dispersion spectra and elastic constants certify the dynamic and mechanical stability at ambient pressure, and the relative enthalpies were lower than those of most proposed III-nitride polymorphs. The mechanical properties reveal that Pmn2 1-AlN and Pmn2 1-GaN possess a high Vickers hardness of 16.3 GPa and 12.8 GPa. Pmn2 1-AlN, Pmn2 1-GaN and Pmn2 1-InN are all direct semiconductor materials within the HSE06 hybrid functional, and their calculated energy band gaps are 5.17 eV, 2.77 eV and 0.47 eV, respectively. The calculated direct energy band gaps and mechanical properties of AlN/GaN/InN in the Pmn2 1 phase reveal that these three polymorphs may possess great potential for industrial applications in the future.

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          Most cited references36

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          Generalized Gradient Approximation Made Simple

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            Large-band-gap SiC, III-V nitride, and II-VI ZnSe-based semiconductor device technologies

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              Universal elastic anisotropy index.

              Practically all elastic single crystals are anisotropic, which calls for an appropriate universal measure to quantify the extent of anisotropy. A review of the existing anisotropy measures in the literature leads to a conclusion that they lack universality in the sense that they are non-unique and ignore contributions from the bulk part of the elastic stiffness (or compliance) tensor. Proceeding from extremal principles of elasticity, we introduce a new universal anisotropy index that overcomes the above limitations. Furthermore, we establish special relationships between the proposed anisotropy index and the existing anisotropy measures for special cases. A new elastic anisotropy diagram is constructed for over 100 different crystals (from cubic through triclinic), demonstrating that the proposed anisotropy measure is applicable to all types of elastic single crystals, and thus fills an important void in the existing literature.
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                Author and article information

                Journal
                Materials (Basel)
                Materials (Basel)
                materials
                Materials
                MDPI
                1996-1944
                19 July 2020
                July 2020
                : 13
                : 14
                : 3212
                Affiliations
                School of Microelectronics, Xidian University, Xi’an 710071, China; zheren950323@ 123456gmail.com (Z.Z.); ccchai@ 123456mail.xidian.edu.cn (C.C.); syx739686768@ 123456163.com (Y.S.); 15129180614@ 123456163.com (L.K.); ytyang@ 123456xidian.edu.cn (Y.Y.)
                Author notes
                Author information
                https://orcid.org/0000-0002-0224-3626
                https://orcid.org/0000-0001-5802-9488
                Article
                materials-13-03212
                10.3390/ma13143212
                7412507
                32707645
                928f6d3a-a733-4e0b-94ed-0e4a9788cb4e
                © 2020 by the authors.

                Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license ( http://creativecommons.org/licenses/by/4.0/).

                History
                : 27 May 2020
                : 14 July 2020
                Categories
                Article

                iii-nitride,pmn21 phase,density functional theory,electronic properties,mechanical properties,anisotropic properties

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