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Vacancies in CuInSe2: new insights from hybrid-functional calculations

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Vacancies in CuInSe2: new insights from hybrid-functional calculations

Auteurs : RBID : Pascal:11-0488755

Descripteurs français

Pascal (Inist)
- Lacune, Méthode fonctionnelle densité, Interaction échange, Etat défaut, Niveau profond, Centre accepteur, Programme VASP, Approximation gradient généralisé, Structure bande, Chaleur formation, Chalcopyrite, Cuivre Indium Séléniure Mixte, CuInSe2.

English descriptors

KwdEn :
- Acceptor center, Band structure, Chalcopyrite, Copper Indium Selenides Mixed, Deep level, Defect states, Density functional method, Exchange interactions, Generalized gradient approximation, Heat of formation, Vacancies, Vienna ab initio simulation package.

Abstract

We calculate the energetics of vacancies in CuInSe₂ using a hybrid functional (HSE06, HSE standing for Heyd, Scuseria and Ernzerhof), which gives a better description of the band gap compared to (semi)local exchange-correlation functionals. We show that, contrary to present beliefs, copper and indium vacancies induce no defect levels within the band gap and therefore cannot account for any experimentally observed levels. The selenium vacancy is responsible for only one level, namely, a deep acceptor level ∈(0/2-). We find strong preference for V_Cu and V_Se over V_In under practically all chemical conditions.

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Le document en format XML

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: new insights from hybrid-functional calculations</title>
<author><name sortKey="Oikkonen, L E" uniqKey="Oikkonen L">L. E. Oikkonen</name>
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<s2>00076 Aalto, Espoo</s2>
<s3>FIN</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
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<country>Finlande</country>
<wicri:noRegion>00076 Aalto, Espoo</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Ganchenkova, M G" uniqKey="Ganchenkova M">M. G. Ganchenkova</name>
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<s2>00076 Aalto, Espoo</s2>
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<sZ>1 aut.</sZ>
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<country>Finlande</country>
<wicri:noRegion>00076 Aalto, Espoo</wicri:noRegion>
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</author>
<author><name sortKey="Seitsonen, A P" uniqKey="Seitsonen A">A. P. Seitsonen</name>
<affiliation wicri:level="4"><inist:fA14 i1="02"><s1>Physikalisch-Chemisches Institut, University of Zurich, Winterthurerstrasse 190</s1>
<s2>8057 Zürich</s2>
<s3>CHE</s3>
<sZ>3 aut.</sZ>
</inist:fA14>
<country>Suisse</country>
<wicri:noRegion>8057 Zürich</wicri:noRegion>
<orgName type="university">Université de Zurich</orgName>
<placeName><settlement type="city">Zurich</settlement>
<region nuts="3" type="region">Canton de Zurich</region>
</placeName>
</affiliation>
</author>
<author><name sortKey="Nieminen, R M" uniqKey="Nieminen R">R. M. Nieminen</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>COMP/Department of Applied Physics, Aalto University, PO Box 11000</s1>
<s2>00076 Aalto, Espoo</s2>
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<term>Copper Indium Selenides Mixed</term>
<term>Deep level</term>
<term>Defect states</term>
<term>Density functional method</term>
<term>Exchange interactions</term>
<term>Generalized gradient approximation</term>
<term>Heat of formation</term>
<term>Vacancies</term>
<term>Vienna ab initio simulation package</term>
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<keywords scheme="Pascal" xml:lang="fr"><term>Lacune</term>
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<term>Niveau profond</term>
<term>Centre accepteur</term>
<term>Programme VASP</term>
<term>Approximation gradient généralisé</term>
<term>Structure bande</term>
<term>Chaleur formation</term>
<term>Chalcopyrite</term>
<term>Cuivre Indium Séléniure Mixte</term>
<term>CuInSe2</term>
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<front><div type="abstract" xml:lang="en">We calculate the energetics of vacancies in CuInSe<sub>2</sub>
 using a hybrid functional (HSE06, HSE standing for Heyd, Scuseria and Ernzerhof), which gives a better description of the band gap compared to (semi)local exchange-correlation functionals. We show that, contrary to present beliefs, copper and indium vacancies induce no defect levels within the band gap and therefore cannot account for any experimentally observed levels. The selenium vacancy is responsible for only one level, namely, a deep acceptor level ∈(0/2-). We find strong preference for V<sub>Cu</sub>
 and V<sub>Se</sub>
 over V<sub>In</sub>
 under practically all chemical conditions.</div>
</front>
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: new insights from hybrid-functional calculations</s1>
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<s3>FIN</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
<sZ>4 aut.</sZ>
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<fA14 i1="02"><s1>Physikalisch-Chemisches Institut, University of Zurich, Winterthurerstrasse 190</s1>
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<sZ>3 aut.</sZ>
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<fC01 i1="01" l="ENG"><s0>We calculate the energetics of vacancies in CuInSe<sub>2</sub>
 using a hybrid functional (HSE06, HSE standing for Heyd, Scuseria and Ernzerhof), which gives a better description of the band gap compared to (semi)local exchange-correlation functionals. We show that, contrary to present beliefs, copper and indium vacancies induce no defect levels within the band gap and therefore cannot account for any experimentally observed levels. The selenium vacancy is responsible for only one level, namely, a deep acceptor level ∈(0/2-). We find strong preference for V<sub>Cu</sub>
 and V<sub>Se</sub>
 over V<sub>In</sub>
 under practically all chemical conditions.</s0>
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<fC03 i1="01" i2="3" l="FRE"><s0>Lacune</s0>
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<s5>07</s5>
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<s5>15</s5>
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<fC03 i1="11" i2="3" l="ENG"><s0>Chalcopyrite</s0>
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<fC03 i1="12" i2="X" l="FRE"><s0>Cuivre Indium Séléniure Mixte</s0>
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<fC03 i1="12" i2="X" l="ENG"><s0>Copper Indium Selenides Mixed</s0>
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<s2>NC</s2>
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<fC03 i1="13" i2="3" l="FRE"><s0>CuInSe2</s0>
<s4>INC</s4>
<s5>52</s5>
</fC03>
<fN21><s1>339</s1>
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Vacancies in CuInSe2: new insights from hybrid-functional calculations

Vacancies in CuInSe2: new insights from hybrid-functional calculations

Descripteurs français

English descriptors

Abstract

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