Electronic structure, optical and dielectric constant of compounds Indium-based: InAlP2, and InGaP2 in its chalcopyrite, CuPt and CuAu-I structures
Identifieur interne : 000D66 ( Main/Repository ); précédent : 000D65; suivant : 000D67Electronic structure, optical and dielectric constant of compounds Indium-based: InAlP2, and InGaP2 in its chalcopyrite, CuPt and CuAu-I structures
Auteurs : RBID : Pascal:13-0362981Descripteurs français
- Pascal (Inist)
- Structure électronique, Constante optique, Constante diélectrique, Méthode fonctionnelle densité, Prévision, Bande interdite, Transformation Fourier discrète, Propriété physique, Etat localisé, Anisotropie, Génération harmonique 2, Optoélectronique, Dispositif optoélectronique, Calcul ab initio, Propriété non linéaire, Optique non linéaire, Caractéristique optique, Propriété optique, Indium, Chalcopyrite, 7322, 7115M, 4265K, 7867.
English descriptors
- KwdEn :
- Ab initio calculations, Anisotropy, Chalcopyrite, Density functional method, Discrete Fourier transforms, Electronic structure, Energy gap, Forecasting, Indium, Localized states, Non linear properties, Nonlinear optics, Optical characteristic, Optical constants, Optical properties, Optoelectronic devices, Optoelectronics, Permittivity, Physical properties, Second harmonic generation.
Abstract
First principles calculations within the density functional theory framework were carried out to calculate electronic structures and dielectric constant predictions of InGaP2 and InAlP2 compounds. We use three arrangements of these compounds: CuAu-I, CuPt and chalcopyrite ones. Different approximations have been dealt with in order to predict valuable bands gaps energy using DFT calculations. Electronics structure results are promising, due to the good agreement with a number of observable physical-chemistry properties. On the other hand, electron localization function and atom in molecule formalisms have been done to give more insight on the bonding properties. Capabilities that exhibit the InAlP2 in its CuAu-I structure, such as the anisotropy and second harmonic generation, make it promising for an intensive optoelectronic application.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Electronic structure, optical and dielectric constant of compounds Indium-based: InAlP<sub>2</sub>, and InGaP<sub>2</sub> in its chalcopyrite, CuPt and CuAu-I structures</title><author><name sortKey="Seddiki, N" uniqKey="Seddiki N">N. Seddiki</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Automatic Laboratory, University of Tlemcen, B.P. 230</s1><s2>13000 Tlemcen</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>13000 Tlemcen</wicri:noRegion></affiliation></author><author><name sortKey="Ouahrani, Tarik" uniqKey="Ouahrani T">Tarik Ouahrani</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Ecole Préparatoire en Sciences et Techniques, B.P. 230</s1><s2>13000 Tlemcen</s2><s3>DZA</s3><sZ>2 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>13000 Tlemcen</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Laboratoire de Physique Théorique, Université de Tlemcen</s1><s2>13000 Tlemcen</s2><s3>DZA</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>13000 Tlemcen</wicri:noRegion></affiliation></author><author><name sortKey="Lasri, B" uniqKey="Lasri B">B. Lasri</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Laboratoire de Physique Théorique, Université de Tlemcen</s1><s2>13000 Tlemcen</s2><s3>DZA</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>13000 Tlemcen</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>Université Dr Tahar Moulay de Saida, B.P. 138, Cité el Nasr</s1><s2>Saida 20000</s2><s3>DZA</s3><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Saida 20000</wicri:noRegion></affiliation></author><author><name sortKey="Benouaz, T" uniqKey="Benouaz T">T. Benouaz</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Automatic Laboratory, University of Tlemcen, B.P. 230</s1><s2>13000 Tlemcen</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>13000 Tlemcen</wicri:noRegion></affiliation></author><author><name sortKey="Reshak, A H" uniqKey="Reshak A">A. H. Reshak</name><affiliation wicri:level="1"><inist:fA14 i1="05"><s1>Institute of Complex systems, FFPW, CENAKVA, University of South Bohemia in CB</s1><s2>Nove Hrady 37333</s2><s3>CZE</s3><sZ>5 aut.</sZ></inist:fA14><country>République tchèque</country><wicri:noRegion>Nove Hrady 37333</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="06"><s1>School of Material Engineering, Malaysia University of Perlis, P.O Box 77, d/a Pejabat Pos Besar</s1><s2>01007 Kangar, Perlis</s2><s3>MYS</s3><sZ>5 aut.</sZ></inist:fA14><country>Malaisie</country><wicri:noRegion>01007 Kangar, Perlis</wicri:noRegion></affiliation></author><author><name sortKey="Bouhafs, B" uniqKey="Bouhafs B">B. Bouhafs</name><affiliation wicri:level="1"><inist:fA14 i1="07"><s1>Modelling and Simulation in Materials Science Laboratory</s1><s2>Sidi Bel Abbes 22000</s2><s3>DZA</s3><sZ>6 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Modelling and Simulation in Materials Science Laboratory</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="inist">13-0362981</idno><date when="2013">2013</date><idno type="stanalyst">PASCAL 13-0362981 INIST</idno><idno type="RBID">Pascal:13-0362981</idno><idno type="wicri:Area/Main/Corpus">000445</idno><idno type="wicri:Area/Main/Repository">000D66</idno></publicationStmt><seriesStmt><idno type="ISSN">1369-8001</idno><title level="j" type="abbreviated">Mater. sci. semicond. process.</title><title level="j" type="main">Materials science in semiconductor processing</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio calculations</term><term>Anisotropy</term><term>Chalcopyrite</term><term>Density functional method</term><term>Discrete Fourier transforms</term><term>Electronic structure</term><term>Energy gap</term><term>Forecasting</term><term>Indium</term><term>Localized states</term><term>Non linear properties</term><term>Nonlinear optics</term><term>Optical characteristic</term><term>Optical constants</term><term>Optical properties</term><term>Optoelectronic devices</term><term>Optoelectronics</term><term>Permittivity</term><term>Physical properties</term><term>Second harmonic generation</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Structure électronique</term><term>Constante optique</term><term>Constante diélectrique</term><term>Méthode fonctionnelle densité</term><term>Prévision</term><term>Bande interdite</term><term>Transformation Fourier discrète</term><term>Propriété physique</term><term>Etat localisé</term><term>Anisotropie</term><term>Génération harmonique 2</term><term>Optoélectronique</term><term>Dispositif optoélectronique</term><term>Calcul ab initio</term><term>Propriété non linéaire</term><term>Optique non linéaire</term><term>Caractéristique optique</term><term>Propriété optique</term><term>Indium</term><term>Chalcopyrite</term><term>7322</term><term>7115M</term><term>4265K</term><term>7867</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">First principles calculations within the density functional theory framework were carried out to calculate electronic structures and dielectric constant predictions of InGaP<sub>2</sub> and InAlP<sub>2</sub> compounds. We use three arrangements of these compounds: CuAu-I, CuPt and chalcopyrite ones. Different approximations have been dealt with in order to predict valuable bands gaps energy using DFT calculations. Electronics structure results are promising, due to the good agreement with a number of observable physical-chemistry properties. On the other hand, electron localization function and atom in molecule formalisms have been done to give more insight on the bonding properties. Capabilities that exhibit the InAlP<sub>2</sub> in its CuAu-I structure, such as the anisotropy and second harmonic generation, make it promising for an intensive optoelectronic application.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>1369-8001</s0></fA01><fA03 i2="1"><s0>Mater. sci. semicond. process.</s0></fA03><fA05><s2>16</s2></fA05><fA06><s2>6</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Electronic structure, optical and dielectric constant of compounds Indium-based: InAlP<sub>2</sub>, and InGaP<sub>2</sub> in its chalcopyrite, CuPt and CuAu-I structures</s1></fA08><fA11 i1="01" i2="1"><s1>SEDDIKI (N.)</s1></fA11><fA11 i1="02" i2="1"><s1>OUAHRANI (Tarik)</s1></fA11><fA11 i1="03" i2="1"><s1>LASRI (B.)</s1></fA11><fA11 i1="04" i2="1"><s1>BENOUAZ (T.)</s1></fA11><fA11 i1="05" i2="1"><s1>RESHAK (A. H.)</s1></fA11><fA11 i1="06" i2="1"><s1>BOUHAFS (B.)</s1></fA11><fA14 i1="01"><s1>Automatic Laboratory, University of Tlemcen, B.P. 230</s1><s2>13000 Tlemcen</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>4 aut.</sZ></fA14><fA14 i1="02"><s1>Ecole Préparatoire en Sciences et Techniques, B.P. 230</s1><s2>13000 Tlemcen</s2><s3>DZA</s3><sZ>2 aut.</sZ></fA14><fA14 i1="03"><s1>Laboratoire de Physique Théorique, Université de Tlemcen</s1><s2>13000 Tlemcen</s2><s3>DZA</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ></fA14><fA14 i1="04"><s1>Université Dr Tahar Moulay de Saida, B.P. 138, Cité el Nasr</s1><s2>Saida 20000</s2><s3>DZA</s3><sZ>3 aut.</sZ></fA14><fA14 i1="05"><s1>Institute of Complex systems, FFPW, CENAKVA, University of South Bohemia in CB</s1><s2>Nove Hrady 37333</s2><s3>CZE</s3><sZ>5 aut.</sZ></fA14><fA14 i1="06"><s1>School of Material Engineering, Malaysia University of Perlis, P.O Box 77, d/a Pejabat Pos Besar</s1><s2>01007 Kangar, Perlis</s2><s3>MYS</s3><sZ>5 aut.</sZ></fA14><fA14 i1="07"><s1>Modelling and Simulation in Materials Science Laboratory</s1><s2>Sidi Bel Abbes 22000</s2><s3>DZA</s3><sZ>6 aut.</sZ></fA14><fA20><s1>1454-1465</s1></fA20><fA21><s1>2013</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>2888A</s2><s5>354000501052880150</s5></fA43><fA44><s0>0000</s0><s1>© 2013 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>55 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>13-0362981</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Materials science in semiconductor processing</s0></fA64><fA66 i1="01"><s0>GBR</s0></fA66><fC01 i1="01" l="ENG"><s0>First principles calculations within the density functional theory framework were carried out to calculate electronic structures and dielectric constant predictions of InGaP<sub>2</sub> and InAlP<sub>2</sub> compounds. We use three arrangements of these compounds: CuAu-I, CuPt and chalcopyrite ones. Different approximations have been dealt with in order to predict valuable bands gaps energy using DFT calculations. Electronics structure results are promising, due to the good agreement with a number of observable physical-chemistry properties. On the other hand, electron localization function and atom in molecule formalisms have been done to give more insight on the bonding properties. Capabilities that exhibit the InAlP<sub>2</sub> in its CuAu-I structure, such as the anisotropy and second harmonic generation, make it promising for an intensive optoelectronic application.</s0></fC01><fC02 i1="01" i2="3"><s0>001B70A15</s0></fC02><fC02 i1="02" i2="3"><s0>001B70H20C</s0></fC02><fC02 i1="03" i2="3"><s0>001B70G22C</s0></fC02><fC02 i1="04" i2="X"><s0>001D03G02C2</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Structure électronique</s0><s5>01</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Electronic structure</s0><s5>01</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Constante optique</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>Optical constants</s0><s5>02</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Constante diélectrique</s0><s5>03</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Permittivity</s0><s5>03</s5></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0><s5>04</s5></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Density functional method</s0><s5>04</s5></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Prévision</s0><s5>05</s5></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Forecasting</s0><s5>05</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Bande interdite</s0><s5>06</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Energy gap</s0><s5>06</s5></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Transformation Fourier discrète</s0><s5>07</s5></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Discrete Fourier transforms</s0><s5>07</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Propriété physique</s0><s5>08</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Physical properties</s0><s5>08</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Etat localisé</s0><s5>09</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Localized states</s0><s5>09</s5></fC03><fC03 i1="10" i2="3" l="FRE"><s0>Anisotropie</s0><s5>10</s5></fC03><fC03 i1="10" i2="3" l="ENG"><s0>Anisotropy</s0><s5>10</s5></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Génération harmonique 2</s0><s5>11</s5></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Second harmonic generation</s0><s5>11</s5></fC03><fC03 i1="12" i2="X" l="FRE"><s0>Optoélectronique</s0><s5>12</s5></fC03><fC03 i1="12" i2="X" l="ENG"><s0>Optoelectronics</s0><s5>12</s5></fC03><fC03 i1="12" i2="X" l="SPA"><s0>Optoelectrónica</s0><s5>12</s5></fC03><fC03 i1="13" i2="3" l="FRE"><s0>Dispositif optoélectronique</s0><s5>13</s5></fC03><fC03 i1="13" i2="3" l="ENG"><s0>Optoelectronic devices</s0><s5>13</s5></fC03><fC03 i1="14" i2="3" l="FRE"><s0>Calcul ab initio</s0><s5>14</s5></fC03><fC03 i1="14" i2="3" l="ENG"><s0>Ab initio calculations</s0><s5>14</s5></fC03><fC03 i1="15" i2="X" l="FRE"><s0>Propriété non linéaire</s0><s5>15</s5></fC03><fC03 i1="15" i2="X" l="ENG"><s0>Non linear properties</s0><s5>15</s5></fC03><fC03 i1="15" i2="X" l="SPA"><s0>Propiedad no lineal</s0><s5>15</s5></fC03><fC03 i1="16" i2="3" l="FRE"><s0>Optique non linéaire</s0><s5>16</s5></fC03><fC03 i1="16" i2="3" l="ENG"><s0>Nonlinear optics</s0><s5>16</s5></fC03><fC03 i1="17" i2="X" l="FRE"><s0>Caractéristique optique</s0><s5>17</s5></fC03><fC03 i1="17" i2="X" l="ENG"><s0>Optical characteristic</s0><s5>17</s5></fC03><fC03 i1="17" i2="X" l="SPA"><s0>Característica óptica</s0><s5>17</s5></fC03><fC03 i1="18" i2="3" l="FRE"><s0>Propriété optique</s0><s5>18</s5></fC03><fC03 i1="18" i2="3" l="ENG"><s0>Optical properties</s0><s5>18</s5></fC03><fC03 i1="19" i2="3" l="FRE"><s0>Indium</s0><s2>NC</s2><s5>22</s5></fC03><fC03 i1="19" i2="3" l="ENG"><s0>Indium</s0><s2>NC</s2><s5>22</s5></fC03><fC03 i1="20" i2="3" l="FRE"><s0>Chalcopyrite</s0><s5>23</s5></fC03><fC03 i1="20" i2="3" l="ENG"><s0>Chalcopyrite</s0><s5>23</s5></fC03><fC03 i1="21" i2="3" l="FRE"><s0>7322</s0><s4>INC</s4><s5>56</s5></fC03><fC03 i1="22" i2="3" l="FRE"><s0>7115M</s0><s4>INC</s4><s5>57</s5></fC03><fC03 i1="23" i2="3" l="FRE"><s0>4265K</s0><s4>INC</s4><s5>58</s5></fC03><fC03 i1="24" i2="3" l="FRE"><s0>7867</s0><s4>INC</s4><s5>59</s5></fC03><fN21><s1>343</s1></fN21><fN44 i1="01"><s1>OTO</s1></fN44><fN82><s1>OTO</s1></fN82></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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