Structure of the [ZnIn-VP] defect complex in Zn-doped InP
Identifieur interne : 00C060 ( Main/Repository ); précédent : 00C059; suivant : 00C061Structure of the [ZnIn-VP] defect complex in Zn-doped InP
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Abstract
We study the structure, formation energy, binding energy and transfer levels of the zinc-phosphorus vacancy complex [ZnIn-VP] in Zn-doped p-type InP, as a function of the charge, using plane-wave ab initio density functional theory local density approximation calculations in a 64-atom supercell. We find a binding energy of 0.39 eV for the complex, which is neutral in p-type material, the 0/-1 transfer level lying 0.50 eV above the valence-band edge, all in agreement with recent positron annihilation experiments. Our results indicate that, while the formation of phosphorus vacancies (VP+1) may be involved in carrier compensation in heavily Zn-doped material, the formation of Zn-vacancy complexes is not. Regarding the structure, for charge states Q=+6→-4 the Zn atom is in an sp2-bonded DX position and electrons added (removed) go to (come from) the remaining dangling bonds on the triangle of In atoms. This reduces the effective vacancy volume monotonically as electrons are added to the complex, resolving a recent debate between contradicting experiments. The reduction occurs through a combination of increased In-In bonding and increased Zn-In electrostatic attraction. In addition, for certain charge states we find complex Jahn-Teller behavior in which up to three different structures (with the In triangle dimerized, antidimerized, or symmetric) are stable and close to degenerate. We are able to predict and successfully explain the structural behavior of this complex using a simple tight-binding model.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Structure of the [Zn<sub>In</sub>-V<sub>P</sub>] defect complex in Zn-doped InP</title><author><name sortKey="Castleton, C W M" uniqKey="Castleton C">C. W. M. Castleton</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Theory of Condensed Matter, Department of Physics, Uppsala University, Box 530, 751 21 Uppsala, Sweden</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country xml:lang="fr">Suède</country><wicri:regionArea>Theory of Condensed Matter, Department of Physics, Uppsala University, Box 530, 751 21 Uppsala</wicri:regionArea><wicri:noRegion>751 21 Uppsala</wicri:noRegion></affiliation></author><author><name sortKey="Mirbt, S" uniqKey="Mirbt S">S. Mirbt</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Theory of Condensed Matter, Department of Physics, Uppsala University, Box 530, 751 21 Uppsala, Sweden</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country xml:lang="fr">Suède</country><wicri:regionArea>Theory of Condensed Matter, Department of Physics, Uppsala University, Box 530, 751 21 Uppsala</wicri:regionArea><wicri:noRegion>751 21 Uppsala</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="inist">03-0382388</idno><date when="2003-08-15">2003-08-15</date><idno type="stanalyst">PASCAL 03-0382388 AIP</idno><idno type="RBID">Pascal:03-0382388</idno><idno type="wicri:Area/Main/Corpus">00CA75</idno><idno type="wicri:Area/Main/Repository">00C060</idno></publicationStmt><seriesStmt><idno type="ISSN">1098-0121</idno><title level="j" type="abbreviated">Phys. rev., B, Condens. matter mater. phys.</title><title level="j" type="main">Physical review. B, Condensed matter and materials physics</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio calculations</term><term>Binding energy</term><term>Dangling bonds</term><term>Defect states</term><term>Density functional method</term><term>Heavily doped semiconductors</term><term>III-V semiconductors</term><term>Indium compounds</term><term>Jahn-Teller effect</term><term>Theoretical study</term><term>Tight-binding calculations</term><term>Vacancies</term><term>Zinc</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>7155E</term><term>6172B</term><term>7170E</term><term>7115D</term><term>Etude théorique</term><term>Indium composé</term><term>Zinc</term><term>Semiconducteur III-V</term><term>Lacune</term><term>Energie liaison</term><term>Calcul ab initio</term><term>Méthode fonctionnelle densité</term><term>Etat défaut</term><term>Liaison disponible</term><term>Effet Jahn Teller</term><term>Calcul liaison forte</term><term>Semiconducteur fortement dopé</term></keywords><keywords scheme="Wicri" type="concept" xml:lang="fr"><term>Zinc</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We study the structure, formation energy, binding energy and transfer levels of the zinc-phosphorus vacancy complex [Zn<sub>In</sub>-V<sub>P</sub>] in Zn-doped p-type InP, as a function of the charge, using plane-wave ab initio density functional theory local density approximation calculations in a 64-atom supercell. We find a binding energy of 0.39 eV for the complex, which is neutral in p-type material, the 0/-1 transfer level lying 0.50 eV above the valence-band edge, all in agreement with recent positron annihilation experiments. Our results indicate that, while the formation of phosphorus vacancies (V<sub>P</sub><sup>+1</sup>) may be involved in carrier compensation in heavily Zn-doped material, the formation of Zn-vacancy complexes is not. Regarding the structure, for charge states Q=+6→-4 the Zn atom is in an sp<sup>2</sup>-bonded DX position and electrons added (removed) go to (come from) the remaining dangling bonds on the triangle of In atoms. This reduces the effective vacancy volume monotonically as electrons are added to the complex, resolving a recent debate between contradicting experiments. The reduction occurs through a combination of increased In-In bonding and increased Zn-In electrostatic attraction. In addition, for certain charge states we find complex Jahn-Teller behavior in which up to three different structures (with the In triangle dimerized, antidimerized, or symmetric) are stable and close to degenerate. We are able to predict and successfully explain the structural behavior of this complex using a simple tight-binding model.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>1098-0121</s0></fA01><fA02 i1="01"><s0>PRBMDO</s0></fA02><fA03 i2="1"><s0>Phys. rev., B, Condens. matter mater. phys.</s0></fA03><fA05><s2>68</s2></fA05><fA06><s2>8</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Structure of the [Zn<sub>In</sub>-V<sub>P</sub>] defect complex in Zn-doped InP</s1></fA08><fA11 i1="01" i2="1"><s1>CASTLETON (C. W. M.)</s1></fA11><fA11 i1="02" i2="1"><s1>MIRBT (S.)</s1></fA11><fA14 i1="01"><s1>Theory of Condensed Matter, Department of Physics, Uppsala University, Box 530, 751 21 Uppsala, Sweden</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ></fA14><fA20><s2>085203-085203-12</s2></fA20><fA21><s1>2003-08-15</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>144 B</s2></fA43><fA44><s0>8100</s0><s1>© 2003 American Institute of Physics. All rights reserved.</s1></fA44><fA47 i1="01" i2="1"><s0>03-0382388</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Physical review. B, Condensed matter and materials physics</s0></fA64><fA66 i1="01"><s0>USA</s0></fA66><fC01 i1="01" l="ENG"><s0>We study the structure, formation energy, binding energy and transfer levels of the zinc-phosphorus vacancy complex [Zn<sub>In</sub>-V<sub>P</sub>] in Zn-doped p-type InP, as a function of the charge, using plane-wave ab initio density functional theory local density approximation calculations in a 64-atom supercell. We find a binding energy of 0.39 eV for the complex, which is neutral in p-type material, the 0/-1 transfer level lying 0.50 eV above the valence-band edge, all in agreement with recent positron annihilation experiments. Our results indicate that, while the formation of phosphorus vacancies (V<sub>P</sub><sup>+1</sup>) may be involved in carrier compensation in heavily Zn-doped material, the formation of Zn-vacancy complexes is not. Regarding the structure, for charge states Q=+6→-4 the Zn atom is in an sp<sup>2</sup>-bonded DX position and electrons added (removed) go to (come from) the remaining dangling bonds on the triangle of In atoms. This reduces the effective vacancy volume monotonically as electrons are added to the complex, resolving a recent debate between contradicting experiments. The reduction occurs through a combination of increased In-In bonding and increased Zn-In electrostatic attraction. In addition, for certain charge states we find complex Jahn-Teller behavior in which up to three different structures (with the In triangle dimerized, antidimerized, or symmetric) are stable and close to degenerate. We are able to predict and successfully explain the structural behavior of this complex using a simple tight-binding model.</s0></fC01><fC02 i1="01" i2="3"><s0>001B70A55E</s0></fC02><fC02 i1="02" i2="3"><s0>001B60A72B</s0></fC02><fC02 i1="03" i2="3"><s0>001B70A70E</s0></fC02><fC02 i1="04" i2="3"><s0>001B70A15</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>7155E</s0><s2>PAC</s2><s4>INC</s4></fC03><fC03 i1="02" i2="3" l="FRE"><s0>6172B</s0><s2>PAC</s2><s4>INC</s4></fC03><fC03 i1="03" i2="3" l="FRE"><s0>7170E</s0><s2>PAC</s2><s4>INC</s4></fC03><fC03 i1="04" i2="3" l="FRE"><s0>7115D</s0><s2>PAC</s2><s4>INC</s4></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Etude théorique</s0></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Theoretical study</s0></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Indium composé</s0></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Indium compounds</s0></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Zinc</s0><s2>NC</s2></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Zinc</s0><s2>NC</s2></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Semiconducteur III-V</s0></fC03><fC03 i1="08" i2="3" l="ENG"><s0>III-V semiconductors</s0></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Lacune</s0></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Vacancies</s0></fC03><fC03 i1="10" i2="3" l="FRE"><s0>Energie liaison</s0></fC03><fC03 i1="10" i2="3" l="ENG"><s0>Binding energy</s0></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Calcul ab initio</s0></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Ab initio calculations</s0></fC03><fC03 i1="12" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0></fC03><fC03 i1="12" i2="3" l="ENG"><s0>Density functional method</s0></fC03><fC03 i1="13" i2="3" l="FRE"><s0>Etat défaut</s0></fC03><fC03 i1="13" i2="3" l="ENG"><s0>Defect states</s0></fC03><fC03 i1="14" i2="3" l="FRE"><s0>Liaison disponible</s0></fC03><fC03 i1="14" i2="3" l="ENG"><s0>Dangling bonds</s0></fC03><fC03 i1="15" i2="3" l="FRE"><s0>Effet Jahn Teller</s0></fC03><fC03 i1="15" i2="3" l="ENG"><s0>Jahn-Teller effect</s0></fC03><fC03 i1="16" i2="3" l="FRE"><s0>Calcul liaison forte</s0></fC03><fC03 i1="16" i2="3" l="ENG"><s0>Tight-binding calculations</s0></fC03><fC03 i1="17" i2="3" l="FRE"><s0>Semiconducteur fortement dopé</s0></fC03><fC03 i1="17" i2="3" l="ENG"><s0>Heavily doped semiconductors</s0></fC03><fN21><s1>265</s1></fN21><fN47 i1="01" i2="1"><s0>0337M000361</s0></fN47></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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