Structural and electronic properties of MgGe x Sn(1-x)N2 semiconductors: The density functional theory investigation
In this work, we studied the lattice dynamics and electronic structures of nitride semiconductors MgGe x Sn(1-x)N2, where x = 0, 0.25, 0.5, 0.75 and 1, using density functional theory (DFT) calculations. The core electronic states were represented via ultrasoft pseudo-potentials. From the results, l...
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creator | Kanchiang, K Cheiwchanchamnangij, T Laosiritaworn, Y Pramchu, S Jaroenjittichai, A P |
description | In this work, we studied the lattice dynamics and electronic structures of nitride semiconductors MgGe x Sn(1-x)N2, where x = 0, 0.25, 0.5, 0.75 and 1, using density functional theory (DFT) calculations. The core electronic states were represented via ultrasoft pseudo-potentials. From the results, lattice constants of MgGe x Sn(1-x)N2 compounds decrease with increasing Ge concentrations according to the Vegard’s law, where the lattice bowing coefficients p a , p b and p c are 0.043, –0.019 and 0.087 Å respectively. For the electronic band structure, the N-p dominated valence band was found to shift down and IV-s dominated conduction band moves up with increasing the Ge concentrations. In addition, the energy gap bowing coefficients p e is 0.916 eV. |
doi_str_mv | 10.1088/1742-6596/1144/1/012149 |
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The core electronic states were represented via ultrasoft pseudo-potentials. From the results, lattice constants of MgGe x Sn(1-x)N2 compounds decrease with increasing Ge concentrations according to the Vegard’s law, where the lattice bowing coefficients p a , p b and p c are 0.043, –0.019 and 0.087 Å respectively. For the electronic band structure, the N-p dominated valence band was found to shift down and IV-s dominated conduction band moves up with increasing the Ge concentrations. In addition, the energy gap bowing coefficients p e is 0.916 eV.</description><identifier>ISSN: 1742-6588</identifier><identifier>EISSN: 1742-6596</identifier><identifier>DOI: 10.1088/1742-6596/1144/1/012149</identifier><language>eng</language><publisher>Bristol: IOP Publishing</publisher><subject>Bowing ; Conduction bands ; Density functional theory ; Dynamic structural analysis ; Electron states ; Electronic properties ; Energy gap ; Germanium ; Lattice parameters ; Semiconductors ; Tin ; Valence band</subject><ispartof>Journal of physics. Conference series, 2018-12, Vol.1144 (1)</ispartof><rights>2018. This work is published under http://creativecommons.org/licenses/by/3.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,782,786,27931,27932</link.rule.ids></links><search><creatorcontrib>Kanchiang, K</creatorcontrib><creatorcontrib>Cheiwchanchamnangij, T</creatorcontrib><creatorcontrib>Laosiritaworn, Y</creatorcontrib><creatorcontrib>Pramchu, S</creatorcontrib><creatorcontrib>Jaroenjittichai, A P</creatorcontrib><title>Structural and electronic properties of MgGe x Sn(1-x)N2 semiconductors: The density functional theory investigation</title><title>Journal of physics. 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In addition, the energy gap bowing coefficients p e is 0.916 eV.</description><subject>Bowing</subject><subject>Conduction bands</subject><subject>Density functional theory</subject><subject>Dynamic structural analysis</subject><subject>Electron states</subject><subject>Electronic properties</subject><subject>Energy gap</subject><subject>Germanium</subject><subject>Lattice parameters</subject><subject>Semiconductors</subject><subject>Tin</subject><subject>Valence band</subject><issn>1742-6588</issn><issn>1742-6596</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNo9kE1PwzAMhiMEEmPwG4jEBQ6ldT6alhuaYCANOGz3KUrcrdNIRpKi7d8TBJovtmz5ef2akGuo7qFqmhKUYEUt27oEEKKEsgIGoj0ho-Pk9Fg3zTm5iHFTVTyHGpE0T2EwaQh6S7WzFLdoUvCuN3QX_A5D6jFS39G31RTpns7dLRT7u3dGI372xjubt32ID3SxRmrRxT4daDc4k3rvMjSt0YcD7d03xtSv9G_7kpx1ehvx6j-PyeL5aTF5KWYf09fJ46zYKdUWYGvQ0ILJtrhiCBZrWeuOG64kcobcojQgre7aTrStwErYRnLGtWKiMnxMbv6w2cnXkOWXGz-EfFRcMlnLzGT5Dz8HIl8I</recordid><startdate>20181201</startdate><enddate>20181201</enddate><creator>Kanchiang, K</creator><creator>Cheiwchanchamnangij, T</creator><creator>Laosiritaworn, Y</creator><creator>Pramchu, S</creator><creator>Jaroenjittichai, A P</creator><general>IOP Publishing</general><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>H8D</scope><scope>HCIFZ</scope><scope>L7M</scope><scope>P5Z</scope><scope>P62</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope></search><sort><creationdate>20181201</creationdate><title>Structural and electronic properties of MgGe x Sn(1-x)N2 semiconductors: The density functional theory investigation</title><author>Kanchiang, K ; Cheiwchanchamnangij, T ; Laosiritaworn, Y ; Pramchu, S ; Jaroenjittichai, A P</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p779-1d61a191c144372e1de656af3c375e32e3de5c15daf9f4994e04d85323a7240c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Bowing</topic><topic>Conduction bands</topic><topic>Density functional theory</topic><topic>Dynamic structural analysis</topic><topic>Electron states</topic><topic>Electronic properties</topic><topic>Energy gap</topic><topic>Germanium</topic><topic>Lattice parameters</topic><topic>Semiconductors</topic><topic>Tin</topic><topic>Valence band</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kanchiang, K</creatorcontrib><creatorcontrib>Cheiwchanchamnangij, T</creatorcontrib><creatorcontrib>Laosiritaworn, Y</creatorcontrib><creatorcontrib>Pramchu, S</creatorcontrib><creatorcontrib>Jaroenjittichai, A P</creatorcontrib><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>Advanced Technologies & Aerospace Collection</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection (ProQuest)</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Aerospace Database</collection><collection>SciTech Premium Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Advanced Technologies & Aerospace Database</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>Access via ProQuest (Open Access)</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><jtitle>Journal of physics. Conference series</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kanchiang, K</au><au>Cheiwchanchamnangij, T</au><au>Laosiritaworn, Y</au><au>Pramchu, S</au><au>Jaroenjittichai, A P</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural and electronic properties of MgGe x Sn(1-x)N2 semiconductors: The density functional theory investigation</atitle><jtitle>Journal of physics. Conference series</jtitle><date>2018-12-01</date><risdate>2018</risdate><volume>1144</volume><issue>1</issue><issn>1742-6588</issn><eissn>1742-6596</eissn><abstract>In this work, we studied the lattice dynamics and electronic structures of nitride semiconductors MgGe x Sn(1-x)N2, where x = 0, 0.25, 0.5, 0.75 and 1, using density functional theory (DFT) calculations. The core electronic states were represented via ultrasoft pseudo-potentials. From the results, lattice constants of MgGe x Sn(1-x)N2 compounds decrease with increasing Ge concentrations according to the Vegard’s law, where the lattice bowing coefficients p a , p b and p c are 0.043, –0.019 and 0.087 Å respectively. For the electronic band structure, the N-p dominated valence band was found to shift down and IV-s dominated conduction band moves up with increasing the Ge concentrations. In addition, the energy gap bowing coefficients p e is 0.916 eV.</abstract><cop>Bristol</cop><pub>IOP Publishing</pub><doi>10.1088/1742-6596/1144/1/012149</doi><oa>free_for_read</oa></addata></record> |
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subjects | Bowing Conduction bands Density functional theory Dynamic structural analysis Electron states Electronic properties Energy gap Germanium Lattice parameters Semiconductors Tin Valence band |
title | Structural and electronic properties of MgGe x Sn(1-x)N2 semiconductors: The density functional theory investigation |
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