Doping of chalcopyrites by hydrogen
Identifieur interne : 00BF97 ( Main/Repository ); précédent : 00BF96; suivant : 00BF98Doping of chalcopyrites by hydrogen
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Abstract
First-principles total-energy calculations for hydrogen impurities in CuInSe2 (CIS) and CuGaSe2 (CGS) show that H+ takes up the Cu-Se bond center position, whereas H0 and H- take up tetrahedral interstitial site next to In (in CIS) or Ga (in CGS). Hydrogen creates a negative-U center (i.e., H0 is never stable), with a (+/-) transition level at Ec-0.39 eV in CIS, and Ec-0.57 eV in CGS. However, once combined with the 2VCu-+IIICu2+ complex, hydrogen forms shallower centers with transition levels at Ec-0.15 eV in CIS, and Ec-0.39 eV in CGS. We conclude that hydrogen could convert CIS to n type, but not CGS. © 2003 American Institute of Physics.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Doping of chalcopyrites by hydrogen</title><author><name sortKey="Kilic, Cetin" uniqKey="Kilic C">Cetin Kilic</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>National Renewable Energy Laboratory, Golden, Colorado 80401</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Colorado</region></placeName><wicri:cityArea>National Renewable Energy Laboratory, Golden</wicri:cityArea></affiliation></author><author><name sortKey="Zunger, Alex" uniqKey="Zunger A">Alex Zunger</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>National Renewable Energy Laboratory, Golden, Colorado 80401</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Colorado</region></placeName><wicri:cityArea>National Renewable Energy Laboratory, Golden</wicri:cityArea></affiliation></author></titleStmt><publicationStmt><idno type="inist">03-0359667</idno><date when="2003-09-08">2003-09-08</date><idno type="stanalyst">PASCAL 03-0359667 AIP</idno><idno type="RBID">Pascal:03-0359667</idno><idno type="wicri:Area/Main/Corpus">00CC05</idno><idno type="wicri:Area/Main/Repository">00BF97</idno></publicationStmt><seriesStmt><idno type="ISSN">0003-6951</idno><title level="j" type="abbreviated">Appl. phys. lett.</title><title level="j" type="main">Applied physics letters</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Copper compounds</term><term>Doping profiles</term><term>Gallium compounds</term><term>Hydrogen</term><term>Impurity states</term><term>Indium compounds</term><term>Ternary semiconductors</term><term>Theoretical study</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>6172S</term><term>7155H</term><term>Etude théorique</term><term>Cuivre composé</term><term>Indium composé</term><term>Gallium composé</term><term>Semiconducteur ternaire</term><term>Hydrogène</term><term>Profil dopage</term><term>Etat impureté</term></keywords><keywords scheme="Wicri" type="concept" xml:lang="fr"><term>Hydrogène</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">First-principles total-energy calculations for hydrogen impurities in CuInSe<sub>2</sub> (CIS) and CuGaSe<sub>2</sub> (CGS) show that H<sup>+</sup> takes up the Cu-Se bond center position, whereas H<sup>0</sup> and H<sup>-</sup> take up tetrahedral interstitial site next to In (in CIS) or Ga (in CGS). Hydrogen creates a negative-U center (i.e., H<sup>0</sup> is never stable), with a (+/-) transition level at E<sub>c</sub>-0.39 eV in CIS, and E<sub>c</sub>-0.57 eV in CGS. However, once combined with the 2V<sub>Cu</sub><sup>-</sup>+III<sub>Cu</sub><sup>2+</sup> complex, hydrogen forms shallower centers with transition levels at E<sub>c</sub>-0.15 eV in CIS, and E<sub>c</sub>-0.39 eV in CGS. We conclude that hydrogen could convert CIS to n type, but not CGS. © 2003 American Institute of Physics.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0003-6951</s0></fA01><fA02 i1="01"><s0>APPLAB</s0></fA02><fA03 i2="1"><s0>Appl. phys. lett.</s0></fA03><fA05><s2>83</s2></fA05><fA06><s2>10</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Doping of chalcopyrites by hydrogen</s1></fA08><fA11 i1="01" i2="1"><s1>KILIC (Cetin)</s1></fA11><fA11 i1="02" i2="1"><s1>ZUNGER (Alex)</s1></fA11><fA14 i1="01"><s1>National Renewable Energy Laboratory, Golden, Colorado 80401</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ></fA14><fA20><s1>2007-2009</s1></fA20><fA21><s1>2003-09-08</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>10020</s2></fA43><fA44><s0>8100</s0><s1>© 2003 American Institute of Physics. All rights reserved.</s1></fA44><fA47 i1="01" i2="1"><s0>03-0359667</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Applied physics letters</s0></fA64><fA66 i1="01"><s0>USA</s0></fA66><fC01 i1="01" l="ENG"><s0>First-principles total-energy calculations for hydrogen impurities in CuInSe<sub>2</sub> (CIS) and CuGaSe<sub>2</sub> (CGS) show that H<sup>+</sup> takes up the Cu-Se bond center position, whereas H<sup>0</sup> and H<sup>-</sup> take up tetrahedral interstitial site next to In (in CIS) or Ga (in CGS). Hydrogen creates a negative-U center (i.e., H<sup>0</sup> is never stable), with a (+/-) transition level at E<sub>c</sub>-0.39 eV in CIS, and E<sub>c</sub>-0.57 eV in CGS. However, once combined with the 2V<sub>Cu</sub><sup>-</sup>+III<sub>Cu</sub><sup>2+</sup> complex, hydrogen forms shallower centers with transition levels at E<sub>c</sub>-0.15 eV in CIS, and E<sub>c</sub>-0.39 eV in CGS. 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