Band gap reduction and dielectric function of Ga1-xZnxN1-xOx and In1-xZnxN1-xOx alloys : Indium Nitride and Related Alloys
Identifieur interne : 002007 ( Main/Repository ); précédent : 002006; suivant : 002008Band gap reduction and dielectric function of Ga1-xZnxN1-xOx and In1-xZnxN1-xOx alloys : Indium Nitride and Related Alloys
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Abstract
The band gap reductions, dielectric functions and absorption coefficients of the Ga1-xZnxN1-xOx and In1-xZnxN1-xOx (x = 0.00, 0.25, 0.50, 0.75, and 1.00) alloys were calculated, employing the partial self-consistent GW approximation. As a comparison, the local density approximation (LDA) and the Heyd-Scueria-Ernzerhof (HSE) hybrid functional were also used to calculate the gap reduction. Both Ga1-xZnxN1-xOx and In1-xZnxN1-xOx alloys show strong band gap bowing. As a result, the band gap energy in Ga1-xZnxN1-xOx is reduced by Eg(GaN) - Eg (Ga1-xZnxN1-xOx) = 1.61, 2.01 and 1.91 eV for x = 0.25, 0.50, and 0.75, respectively. This allows optoelectronic devices based on GaN and ZnO with more efficient absorption or emission of light in the visible light range. The calculated dielectric functions and absorption spectra demonstrate that the band gap reduction enhances the optical absorption around the 2.5 eV region. Interestingly, the In1-xZnxN1-xOx alloy with x = 0.25 has the large optical absorption coefficient in the energy region 0.69-6.0 eV, and the alloy has very good absorption at 2-3 eV.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Band gap reduction and dielectric function of Ga<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> and In<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x </sub>alloys : Indium Nitride and Related Alloys</title><author><name sortKey="Dou, Maofeng" uniqKey="Dou M">Maofeng Dou</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Materials Science and Engineering, Royal Institute of Technology</s1><s2>100 44 Stockholm</s2><s3>SWE</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Suède</country><wicri:noRegion>100 44 Stockholm</wicri:noRegion></affiliation></author><author><name sortKey="Persson, Clas" uniqKey="Persson C">Clas Persson</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Materials Science and Engineering, Royal Institute of Technology</s1><s2>100 44 Stockholm</s2><s3>SWE</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Suède</country><wicri:noRegion>100 44 Stockholm</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Department of Physics, University of Oslo, PO Box 1048 Blindern</s1><s2>0316 Oslo</s2><s3>NOR</s3><sZ>2 aut.</sZ></inist:fA14><country>Norvège</country><wicri:noRegion>0316 Oslo</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="inist">12-0043523</idno><date when="2012">2012</date><idno type="stanalyst">PASCAL 12-0043523 INIST</idno><idno type="RBID">Pascal:12-0043523</idno><idno type="wicri:Area/Main/Corpus">002387</idno><idno type="wicri:Area/Main/Repository">002007</idno></publicationStmt><seriesStmt><idno type="ISSN">1862-6300</idno><title level="j" type="abbreviated">Phys. status solidi, A Appl. mater. sci. : (Print)</title><title level="j" type="main">Physica status solidi. A, Applications and materials science : (Print)</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Absorption coefficients</term><term>Absorption spectra</term><term>Band bowing</term><term>Chemical composition</term><term>Dielectric function</term><term>Energy gap</term><term>Gallium Zinc Oxynitrides Mixed</term><term>Green's function methods</term><term>Indium Zinc Oxynitrides Mixed</term><term>Local density approximation</term><term>Self consistency</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Bande interdite</term><term>Fonction diélectrique</term><term>Coefficient absorption</term><term>Autocohérence</term><term>Composition chimique</term><term>Méthode fonction Green</term><term>Approximation densité locale</term><term>Spectre absorption</term><term>Gallium Zinc Oxynitrure Mixte</term><term>Indium Zinc Oxynitrure Mixte</term><term>Gauchissement de bande</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The band gap reductions, dielectric functions and absorption coefficients of the Ga<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> and In<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> (x = 0.00, 0.25, 0.50, 0.75, and 1.00) alloys were calculated, employing the partial self-consistent GW approximation. As a comparison, the local density approximation (LDA) and the Heyd-Scueria-Ernzerhof (HSE) hybrid functional were also used to calculate the gap reduction. Both Ga<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> and In<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> alloys show strong band gap bowing. As a result, the band gap energy in Ga<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> is reduced by E<sub>g</sub>(GaN) - E<sub>g </sub>(Ga<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub>) = 1.61, 2.01 and 1.91 eV for x = 0.25, 0.50, and 0.75, respectively. This allows optoelectronic devices based on GaN and ZnO with more efficient absorption or emission of light in the visible light range. The calculated dielectric functions and absorption spectra demonstrate that the band gap reduction enhances the optical absorption around the 2.5 eV region. Interestingly, the In<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> alloy with x = 0.25 has the large optical absorption coefficient in the energy region 0.69-6.0 eV, and the alloy has very good absorption at 2-3 eV.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>1862-6300</s0></fA01><fA03 i2="1"><s0>Phys. status solidi, A Appl. mater. sci. : (Print)</s0></fA03><fA05><s2>209</s2></fA05><fA06><s2>1</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Band gap reduction and dielectric function of Ga<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> and In<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x </sub>alloys : Indium Nitride and Related Alloys</s1></fA08><fA11 i1="01" i2="1"><s1>DOU (Maofeng)</s1></fA11><fA11 i1="02" i2="1"><s1>PERSSON (Clas)</s1></fA11><fA14 i1="01"><s1>Department of Materials Science and Engineering, Royal Institute of Technology</s1><s2>100 44 Stockholm</s2><s3>SWE</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></fA14><fA14 i1="02"><s1>Department of Physics, University of Oslo, PO Box 1048 Blindern</s1><s2>0316 Oslo</s2><s3>NOR</s3><sZ>2 aut.</sZ></fA14><fA20><s1>75-78</s1></fA20><fA21><s1>2012</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>10183A</s2><s5>354000505973280130</s5></fA43><fA44><s0>0000</s0><s1>© 2012 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>22 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>12-0043523</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Physica status solidi. A, Applications and materials science : (Print)</s0></fA64><fA66 i1="01"><s0>DEU</s0></fA66><fC01 i1="01" l="ENG"><s0>The band gap reductions, dielectric functions and absorption coefficients of the Ga<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> and In<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> (x = 0.00, 0.25, 0.50, 0.75, and 1.00) alloys were calculated, employing the partial self-consistent GW approximation. As a comparison, the local density approximation (LDA) and the Heyd-Scueria-Ernzerhof (HSE) hybrid functional were also used to calculate the gap reduction. Both Ga<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> and In<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> alloys show strong band gap bowing. As a result, the band gap energy in Ga<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> is reduced by E<sub>g</sub>(GaN) - E<sub>g </sub>(Ga<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub>) = 1.61, 2.01 and 1.91 eV for x = 0.25, 0.50, and 0.75, respectively. This allows optoelectronic devices based on GaN and ZnO with more efficient absorption or emission of light in the visible light range. The calculated dielectric functions and absorption spectra demonstrate that the band gap reduction enhances the optical absorption around the 2.5 eV region. Interestingly, the In<sub>1-x</sub>Zn<sub>x</sub>N<sub>1-x</sub>O<sub>x</sub> alloy with x = 0.25 has the large optical absorption coefficient in the energy region 0.69-6.0 eV, and the alloy has very good absorption at 2-3 eV.</s0></fC01><fC02 i1="01" i2="3"><s0>001B70H20C</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Bande interdite</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Energy gap</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Fonction diélectrique</s0><s5>03</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>Dielectric function</s0><s5>03</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Coefficient absorption</s0><s5>04</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Absorption coefficients</s0><s5>04</s5></fC03><fC03 i1="04" i2="X" l="FRE"><s0>Autocohérence</s0><s5>05</s5></fC03><fC03 i1="04" i2="X" l="ENG"><s0>Self consistency</s0><s5>05</s5></fC03><fC03 i1="04" i2="X" l="SPA"><s0>Autocoherencia</s0><s5>05</s5></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Composition chimique</s0><s5>06</s5></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Chemical composition</s0><s5>06</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Méthode fonction Green</s0><s5>07</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Green's function methods</s0><s5>07</s5></fC03><fC03 i1="07" i2="X" l="FRE"><s0>Approximation densité locale</s0><s5>08</s5></fC03><fC03 i1="07" i2="X" l="ENG"><s0>Local density approximation</s0><s5>08</s5></fC03><fC03 i1="07" i2="X" l="SPA"><s0>Aproximación densidad local</s0><s5>08</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Spectre absorption</s0><s5>11</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Absorption spectra</s0><s5>11</s5></fC03><fC03 i1="09" i2="X" l="FRE"><s0>Gallium Zinc Oxynitrure Mixte</s0><s2>NC</s2><s2>NA</s2><s5>12</s5></fC03><fC03 i1="09" i2="X" l="ENG"><s0>Gallium Zinc Oxynitrides Mixed</s0><s2>NC</s2><s2>NA</s2><s5>12</s5></fC03><fC03 i1="09" i2="X" l="SPA"><s0>Mixto</s0><s2>NC</s2><s2>NA</s2><s5>12</s5></fC03><fC03 i1="10" i2="X" l="FRE"><s0>Indium Zinc Oxynitrure Mixte</s0><s2>NC</s2><s2>NA</s2><s5>13</s5></fC03><fC03 i1="10" i2="X" l="ENG"><s0>Indium Zinc Oxynitrides Mixed</s0><s2>NC</s2><s2>NA</s2><s5>13</s5></fC03><fC03 i1="10" i2="X" l="SPA"><s0>Mixto</s0><s2>NC</s2><s2>NA</s2><s5>13</s5></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Gauchissement de bande</s0><s4>CD</s4><s5>96</s5></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Band bowing</s0><s4>CD</s4><s5>96</s5></fC03><fN21><s1>023</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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