Stability of the bandgap in Cu-poor CuInSe2
Identifieur interne : 001518 ( Main/Repository ); précédent : 001517; suivant : 001519Stability of the bandgap in Cu-poor CuInSe2
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Abstract
Recent photoluminescence studies report that the bandgap energy Eg ≃ 1.0 eV of CuInSe2 is stable for Cu-poor compounds [Cu]/[In] < 1, despite the fact that Cu vacancies and (Incu + 2VCu) complexes increase the energy gap. In this work, the impact on Eg due to the presence of native defects is analyzed using a screened hybrid density functional approach. We demonstrate that the formation energy of neutral (CuIn + Incu) anti-site dimers decreases for CuInSe2 compounds when [Cu]/[In] decreases. This is explained in terms of the octet rule for the Se atoms next to the (Incu + 2VCu) defects. As a consequence, Cu-poor CuInSe2 involves the large [(Incu + 2VCu) + (CuIn + Incu)] complexes where the anti-site defects stabilize Eg, in agreement with experimental findings.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Stability of the bandgap in Cu-poor CuInSe<sub>2</sub></title><author><name>DAN HUANG</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">13-0009149</idno><date when="2012">2012</date><idno type="stanalyst">PASCAL 13-0009149 INIST</idno><idno type="RBID">Pascal:13-0009149</idno><idno type="wicri:Area/Main/Corpus">001489</idno><idno type="wicri:Area/Main/Repository">001518</idno></publicationStmt><seriesStmt><idno type="ISSN">0953-8984</idno><title level="j" type="abbreviated">J. phys., Condens. matter : (Print)</title><title level="j" type="main">Journal of physics. Condensed matter : (Print)</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Antisite defects</term><term>Chalcopyrite</term><term>Copper Indium Selenides Mixed</term><term>Defect formation</term><term>Density functional method</term><term>Electronic density of states</term><term>Energy gap</term><term>Heat of formation</term><term>Photoluminescence</term><term>Screening</term><term>Vacancies</term><term>Vienna ab initio simulation package</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Bande interdite</term><term>Photoluminescence</term><term>Lacune</term><term>Formation défaut</term><term>Effet écran</term><term>Méthode fonctionnelle densité</term><term>Chaleur formation</term><term>Défaut antisite</term><term>Densité état électron</term><term>Programme VASP</term><term>Chalcopyrite</term><term>Cuivre Indium Séléniure Mixte</term><term>CuInSe2</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Recent photoluminescence studies report that the bandgap energy E<sub>g</sub> ≃ 1.0 eV of CuInSe<sub>2</sub> is stable for Cu-poor compounds [Cu]/[In] < 1, despite the fact that Cu vacancies and (Inc<sub>u</sub> + 2V<sub>Cu</sub>) complexes increase the energy gap. In this work, the impact on Eg due to the presence of native defects is analyzed using a screened hybrid density functional approach. We demonstrate that the formation energy of neutral (Cu<sub>In</sub> + Inc<sub>u</sub>) anti-site dimers decreases for CuInSe<sub>2</sub> compounds when [Cu]/[In] decreases. This is explained in terms of the octet rule for the Se atoms next to the (Inc<sub>u</sub> + 2V<sub>Cu</sub>) defects. As a consequence, Cu-poor CuInSe<sub>2</sub> involves the large [(Inc<sub>u</sub> + 2V<sub>Cu</sub>) + (Cu<sub>In</sub> + Inc<sub>u</sub>)] complexes where the anti-site defects stabilize Eg, in agreement with experimental findings.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0953-8984</s0></fA01><fA02 i1="01"><s0>JCOMEL</s0></fA02><fA03 i2="1"><s0>J. phys., Condens. matter : (Print)</s0></fA03><fA05><s2>24</s2></fA05><fA06><s2>45</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Stability of the bandgap in Cu-poor CuInSe<sub>2</sub></s1></fA08><fA11 i1="01" i2="1"><s1>DAN HUANG</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><s2>455503.1-455503.6</s2></fA20><fA21><s1>2012</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>577E2</s2><s5>354000506877310100</s5></fA43><fA44><s0>0000</s0><s1>© 2013 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>28 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>13-0009149</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Journal of physics. Condensed matter : (Print)</s0></fA64><fA66 i1="01"><s0>GBR</s0></fA66><fC01 i1="01" l="ENG"><s0>Recent photoluminescence studies report that the bandgap energy E<sub>g</sub> ≃ 1.0 eV of CuInSe<sub>2</sub> is stable for Cu-poor compounds [Cu]/[In] < 1, despite the fact that Cu vacancies and (Inc<sub>u</sub> + 2V<sub>Cu</sub>) complexes increase the energy gap. In this work, the impact on Eg due to the presence of native defects is analyzed using a screened hybrid density functional approach. We demonstrate that the formation energy of neutral (Cu<sub>In</sub> + Inc<sub>u</sub>) anti-site dimers decreases for CuInSe<sub>2</sub> compounds when [Cu]/[In] decreases. This is explained in terms of the octet rule for the Se atoms next to the (Inc<sub>u</sub> + 2V<sub>Cu</sub>) defects. As a consequence, Cu-poor CuInSe<sub>2</sub> involves the large [(Inc<sub>u</sub> + 2V<sub>Cu</sub>) + (Cu<sub>In</sub> + Inc<sub>u</sub>)] complexes where the anti-site defects stabilize Eg, in agreement with experimental findings.</s0></fC01><fC02 i1="01" i2="3"><s0>001B70H55E</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>Photoluminescence</s0><s5>03</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>Photoluminescence</s0><s5>03</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Lacune</s0><s5>04</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Vacancies</s0><s5>04</s5></fC03><fC03 i1="04" i2="X" l="FRE"><s0>Formation défaut</s0><s5>05</s5></fC03><fC03 i1="04" i2="X" l="ENG"><s0>Defect formation</s0><s5>05</s5></fC03><fC03 i1="04" i2="X" l="SPA"><s0>Formación defecto</s0><s5>05</s5></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Effet écran</s0><s5>06</s5></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Screening</s0><s5>06</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0><s5>07</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Density functional method</s0><s5>07</s5></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Chaleur formation</s0><s5>08</s5></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Heat of formation</s0><s5>08</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Défaut antisite</s0><s5>09</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Antisite defects</s0><s5>09</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Densité état électron</s0><s5>10</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Electronic density of states</s0><s5>10</s5></fC03><fC03 i1="10" i2="X" l="FRE"><s0>Programme VASP</s0><s5>11</s5></fC03><fC03 i1="10" i2="X" l="ENG"><s0>Vienna ab initio simulation package</s0><s5>11</s5></fC03><fC03 i1="10" i2="X" l="SPA"><s0>Programa VASP</s0><s5>11</s5></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Chalcopyrite</s0><s5>16</s5></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Chalcopyrite</s0><s5>16</s5></fC03><fC03 i1="12" i2="X" l="FRE"><s0>Cuivre Indium Séléniure Mixte</s0><s2>NC</s2><s2>NA</s2><s5>17</s5></fC03><fC03 i1="12" i2="X" l="ENG"><s0>Copper Indium Selenides Mixed</s0><s2>NC</s2><s2>NA</s2><s5>17</s5></fC03><fC03 i1="12" i2="X" l="SPA"><s0>Mixto</s0><s2>NC</s2><s2>NA</s2><s5>17</s5></fC03><fC03 i1="13" i2="3" l="FRE"><s0>CuInSe2</s0><s4>INC</s4><s5>52</s5></fC03><fN21><s1>007</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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