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Theoretical Study on the Structure and Energetics of Cd Insertion and Cu Depletion of CuIn5Se8

Identifieur interne : 000333 ( Main/Repository ); précédent : 000332; suivant : 000334

Theoretical Study on the Structure and Energetics of Cd Insertion and Cu Depletion of CuIn5Se8

Auteurs : RBID : Pascal:13-0316365

Descripteurs français

Pascal (Inist)
- Structure cristalline, Couche tampon, Diffusion(transport), Méthode fonctionnelle densité, Structure atomique, Impureté, Solubilité, Energie liaison, Cadmium, Structure chalcopyrite, Cuivre Indium Séléniure Mixte, Semiconducteur, Couche mince, CuIn5Se8, Composé à ordre lacunaire.
Wicri :
- concept : Cadmium.

English descriptors

KwdEn :
- Atomic structure, Binding energy, Buffer layer, Cadmium, Chalcopyrite structure, Copper Indium Selenides Mixed, Crystal structure, Density functional method, Diffusion, Impurities, Ordered vacancy compound, Semiconductor materials, Solubility, Thin films.

Abstract

Due to its attractive optical, electrical, and chemical properties, the ternary CuInSe₂ (CIS) chalcopyrite-type semiconductor is widely employed as an absorber layer in thin-film photovoltaic devices. Experimental studies have shown that close to the interface of CIS with the CdS buffer layer the former is Cu-depleted, corresponding most probably to an ordered vacancy compound (OVC), and hosts some Cd atoms by diffusion, which originate from the buffer layer. To gain new insights into the insertion of Cd into Cu-depleted CIS phases, we have performed density functional theory calculations, and we have investigated the atomic structure and energetics of neutral Cd impurities in the OVC CuIn₅Se₈. We found that Cd atoms prefer predominantly to sit on Cu sites or on Cu vacancy sites. Furthermore, our calculations show that the Cu vacancies and Cd atoms have high binding energy at least in some specific configurations. Hence, the insertion of Cd into the CIS materials might enhance the formation of Cu-poor phases.

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Pascal:13-0316365

Le document en format XML

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Se<sub>8</sub>
</title>
<author><name sortKey="Kiss, Janos" uniqKey="Kiss J">Janos Kiss</name>
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<wicri:noRegion>Institut für Anorganische Chemie und Analytische Chemie</wicri:noRegion>
<wicri:noRegion>Institut für Anorganische Chemie und Analytische Chemie</wicri:noRegion>
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<author><name sortKey="Gruhn, Thomas" uniqKey="Gruhn T">Thomas Gruhn</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Institut für Anorganische Chemie und Analytische Chemie</s1>
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<wicri:noRegion>Institut für Anorganische Chemie und Analytische Chemie</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Roma, Guido" uniqKey="Roma G">Guido Roma</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Institut für Anorganische Chemie und Analytische Chemie</s1>
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<placeName><region type="region" nuts="2">Île-de-France</region>
<settlement type="city">Gif sur Yvette</settlement>
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<author><name sortKey="Felser, Claudia" uniqKey="Felser C">Claudia Felser</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Institut für Anorganische Chemie und Analytische Chemie</s1>
<s2>55128 Mainz</s2>
<s3>DEU</s3>
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<wicri:noRegion>Institut für Anorganische Chemie und Analytische Chemie</wicri:noRegion>
</affiliation>
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<seriesStmt><idno type="ISSN">1932-7447</idno>
<title level="j" type="abbreviated">J. phys. chem., C</title>
<title level="j" type="main">Journal of physical chemistry. C</title>
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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Atomic structure</term>
<term>Binding energy</term>
<term>Buffer layer</term>
<term>Cadmium</term>
<term>Chalcopyrite structure</term>
<term>Copper Indium Selenides Mixed</term>
<term>Crystal structure</term>
<term>Density functional method</term>
<term>Diffusion</term>
<term>Impurities</term>
<term>Ordered vacancy compound</term>
<term>Semiconductor materials</term>
<term>Solubility</term>
<term>Thin films</term>
</keywords>
<keywords scheme="Pascal" xml:lang="fr"><term>Structure cristalline</term>
<term>Couche tampon</term>
<term>Diffusion(transport)</term>
<term>Méthode fonctionnelle densité</term>
<term>Structure atomique</term>
<term>Impureté</term>
<term>Solubilité</term>
<term>Energie liaison</term>
<term>Cadmium</term>
<term>Structure chalcopyrite</term>
<term>Cuivre Indium Séléniure Mixte</term>
<term>Semiconducteur</term>
<term>Couche mince</term>
<term>CuIn5Se8</term>
<term>Composé à ordre lacunaire</term>
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<keywords scheme="Wicri" type="concept" xml:lang="fr"><term>Cadmium</term>
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<front><div type="abstract" xml:lang="en">Due to its attractive optical, electrical, and chemical properties, the ternary CuInSe<sub>2</sub>
 (CIS) chalcopyrite-type semiconductor is widely employed as an absorber layer in thin-film photovoltaic devices. Experimental studies have shown that close to the interface of CIS with the CdS buffer layer the former is Cu-depleted, corresponding most probably to an ordered vacancy compound (OVC), and hosts some Cd atoms by diffusion, which originate from the buffer layer. To gain new insights into the insertion of Cd into Cu-depleted CIS phases, we have performed density functional theory calculations, and we have investigated the atomic structure and energetics of neutral Cd impurities in the OVC CuIn<sub>5</sub>
Se<sub>8</sub>
. We found that Cd atoms prefer predominantly to sit on Cu sites or on Cu vacancy sites. Furthermore, our calculations show that the Cu vacancies and Cd atoms have high binding energy at least in some specific configurations. Hence, the insertion of Cd into the CIS materials might enhance the formation of Cu-poor phases.</div>
</front>
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Se<sub>8</sub>
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Se<sub>8</sub>
. We found that Cd atoms prefer predominantly to sit on Cu sites or on Cu vacancy sites. Furthermore, our calculations show that the Cu vacancies and Cd atoms have high binding energy at least in some specific configurations. Hence, the insertion of Cd into the CIS materials might enhance the formation of Cu-poor phases.</s0>
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Theoretical Study on the Structure and Energetics of Cd Insertion and Cu Depletion of CuIn5Se8

Theoretical Study on the Structure and Energetics of Cd Insertion and Cu Depletion of CuIn5Se8

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Links to Exploration step

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri