First-principles study on electronic and magnetic properties of N mono-doped and (N, Co) co-doped ZnO
Identifieur interne : 000340 ( Main/Exploration ); précédent : 000339; suivant : 000341First-principles study on electronic and magnetic properties of N mono-doped and (N, Co) co-doped ZnO
Auteurs : A. Abbad [Algérie] ; H. A. Bentounes [Algérie] ; W. Benstaali [Algérie] ; A. Belaidi [Algérie]Source :
- Journal of magnetism and magnetic materials [ 0304-8853 ] ; 2013.
Descripteurs français
- Pascal (Inist)
- Méthode fonctionnelle densité, Densité état électron, Addition cobalt, Semimétal, Codopage, Approximation densité spin locale, Concentration impureté, Addition azote, Hybridation, Moment magnétique, Ferromagnétisme, Centre accepteur, Potentiel ionisation, Oxyde de zinc, Matériau ferromagnétique, Semiconducteur semimagnétique, ZnO.
English descriptors
- KwdEn :
- Acceptor center, Cobalt additions, Codoping, Density functional method, Electronic density of states, Ferromagnetic materials, Ferromagnetism, Hybridization, Impurity density, Ionization potential, Local spin density approximation, Magnetic moments, Nitrogen additions, Semimagnetic semiconductors, Semimetals, Zinc oxide.
Abstract
Using first principles calculations based on the density functional theory and local spin density approximation, we predict magnetic and electronic properties of N mono-doped and (N-Co) co-doped ZnO for different dopants concentration. The results show that ZnO doped with N concentration of 12.5% is p-type, semi-metallic and ferromagnetic due to the strong hybridization effect between N 2p and O 2p states, with a total magnetic moment of 1 μB mainly arises from N 2p orbitals. Nevertheless we find a deep and narrow acceptor level, resulting in large acceptor ionization energy of ZnO (N). With increasing N concentration to 25% we find that the impurity energy level is shallow and shifts downward to the direction of low energy, consequentially, the acceptor binding energy is reduced. (N-Co) co-doped ZnO with a concentration of 12.5% for the two dopants is p-type and half-metallic with an important magnetic moment of 3.98 μB, due to Co 3d and N 2p states.
Affiliations:
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Bentounes</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Signals and Systems Laboratory (LSS), Faculty of Sciences and Technology, BP 227, Abdelhamid Ibn Badis University</s1><s2>Mostaganem 27000</s2><s3>DZA</s3><sZ>2 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Mostaganem 27000</wicri:noRegion></affiliation></author><author><name sortKey="Benstaali, W" sort="Benstaali, W" uniqKey="Benstaali W" first="W." last="Benstaali">W. Benstaali</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratory of Material Valorisation, Faculty of Sciences and Technology, BP 227, Abdelhamid Ibn Badis University</s1><s2>Mostaganem 27000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Mostaganem 27000</wicri:noRegion></affiliation></author><author><name sortKey="Belaidi, A" sort="Belaidi, A" uniqKey="Belaidi A" first="A." last="Belaidi">A. Belaidi</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Automatic and Systems Analysis Laboratory (LAAS), ENSET</s1><s2>Oran 31000</s2><s3>DZA</s3><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><placeName><settlement type="city">Oran</settlement><region nuts="2">Wilaya d'Oran</region></placeName></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">INIST</idno><idno type="inist">13-0029702</idno><date when="2013">2013</date><idno type="stanalyst">PASCAL 13-0029702 INIST</idno><idno type="RBID">Pascal:13-0029702</idno><idno type="wicri:Area/PascalFrancis/Corpus">000037</idno><idno type="wicri:Area/PascalFrancis/Curation">000258</idno><idno type="wicri:Area/PascalFrancis/Checkpoint">000031</idno><idno type="wicri:explorRef" wicri:stream="PascalFrancis" wicri:step="Checkpoint">000031</idno><idno type="wicri:doubleKey">0304-8853:2013:Abbad A:first:principles:study</idno><idno type="wicri:Area/Main/Merge">000341</idno><idno type="wicri:Area/Main/Curation">000340</idno><idno type="wicri:Area/Main/Exploration">000340</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">First-principles study on electronic and magnetic properties of N mono-doped and (N, Co) co-doped ZnO</title><author><name sortKey="Abbad, A" sort="Abbad, A" uniqKey="Abbad A" first="A." last="Abbad">A. Abbad</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratory of Material Valorisation, Faculty of Sciences and Technology, BP 227, Abdelhamid Ibn Badis University</s1><s2>Mostaganem 27000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Mostaganem 27000</wicri:noRegion></affiliation></author><author><name sortKey="Bentounes, H A" sort="Bentounes, H A" uniqKey="Bentounes H" first="H. A." last="Bentounes">H. A. Bentounes</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Signals and Systems Laboratory (LSS), Faculty of Sciences and Technology, BP 227, Abdelhamid Ibn Badis University</s1><s2>Mostaganem 27000</s2><s3>DZA</s3><sZ>2 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Mostaganem 27000</wicri:noRegion></affiliation></author><author><name sortKey="Benstaali, W" sort="Benstaali, W" uniqKey="Benstaali W" first="W." last="Benstaali">W. Benstaali</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratory of Material Valorisation, Faculty of Sciences and Technology, BP 227, Abdelhamid Ibn Badis University</s1><s2>Mostaganem 27000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Mostaganem 27000</wicri:noRegion></affiliation></author><author><name sortKey="Belaidi, A" sort="Belaidi, A" uniqKey="Belaidi A" first="A." last="Belaidi">A. Belaidi</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Automatic and Systems Analysis Laboratory (LAAS), ENSET</s1><s2>Oran 31000</s2><s3>DZA</s3><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><placeName><settlement type="city">Oran</settlement><region nuts="2">Wilaya d'Oran</region></placeName></affiliation></author></analytic><series><title level="j" type="main">Journal of magnetism and magnetic materials</title><title level="j" type="abbreviated">J. magn. magn. mater.</title><idno type="ISSN">0304-8853</idno><imprint><date when="2013">2013</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Journal of magnetism and magnetic materials</title><title level="j" type="abbreviated">J. magn. magn. mater.</title><idno type="ISSN">0304-8853</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Acceptor center</term><term>Cobalt additions</term><term>Codoping</term><term>Density functional method</term><term>Electronic density of states</term><term>Ferromagnetic materials</term><term>Ferromagnetism</term><term>Hybridization</term><term>Impurity density</term><term>Ionization potential</term><term>Local spin density approximation</term><term>Magnetic moments</term><term>Nitrogen additions</term><term>Semimagnetic semiconductors</term><term>Semimetals</term><term>Zinc oxide</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Méthode fonctionnelle densité</term><term>Densité état électron</term><term>Addition cobalt</term><term>Semimétal</term><term>Codopage</term><term>Approximation densité spin locale</term><term>Concentration impureté</term><term>Addition azote</term><term>Hybridation</term><term>Moment magnétique</term><term>Ferromagnétisme</term><term>Centre accepteur</term><term>Potentiel ionisation</term><term>Oxyde de zinc</term><term>Matériau ferromagnétique</term><term>Semiconducteur semimagnétique</term><term>ZnO</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Using first principles calculations based on the density functional theory and local spin density approximation, we predict magnetic and electronic properties of N mono-doped and (N-Co) co-doped ZnO for different dopants concentration. The results show that ZnO doped with N concentration of 12.5% is p-type, semi-metallic and ferromagnetic due to the strong hybridization effect between N 2p and O 2p states, with a total magnetic moment of 1 μ<sub>B</sub> mainly arises from N 2p orbitals. Nevertheless we find a deep and narrow acceptor level, resulting in large acceptor ionization energy of ZnO (N). With increasing N concentration to 25% we find that the impurity energy level is shallow and shifts downward to the direction of low energy, consequentially, the acceptor binding energy is reduced. (N-Co) co-doped ZnO with a concentration of 12.5% for the two dopants is p-type and half-metallic with an important magnetic moment of 3.98 μ<sub>B</sub>, due to Co 3d and N 2p states.</div></front></TEI><affiliations><list><country><li>Algérie</li></country><region><li>Wilaya d'Oran</li></region><settlement><li>Oran</li></settlement></list><tree><country name="Algérie"><noRegion><name sortKey="Abbad, A" sort="Abbad, A" uniqKey="Abbad A" first="A." last="Abbad">A. Abbad</name></noRegion><name sortKey="Belaidi, A" sort="Belaidi, A" uniqKey="Belaidi A" first="A." last="Belaidi">A. Belaidi</name><name sortKey="Benstaali, W" sort="Benstaali, W" uniqKey="Benstaali W" first="W." last="Benstaali">W. Benstaali</name><name sortKey="Bentounes, H A" sort="Bentounes, H A" uniqKey="Bentounes H" first="H. A." last="Bentounes">H. A. Bentounes</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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