IndiumV3, Main, Repository, bibRecord, 000D69

Electronic structure and optical properties of In2X2O7 (X = Si, Ge, Sn) from direct to indirect gap: An ab initio study

Identifieur interne : 000D69 ( Main/Repository ); précédent : 000D68; suivant : 000D70

Electronic structure and optical properties of In2X2O7 (X = Si, Ge, Sn) from direct to indirect gap: An ab initio study

Auteurs : RBID : Pascal:13-0308386

Descripteurs français

Pascal (Inist)
- Structure bande, Densité état électron, Spectre absorption, Calcul ab initio, Méthode fonctionnelle densité, Calcul APW, Approximation densité locale, Bande interdite, Fonction diélectrique, Indium Silicate, Indium Germanate, Indium Stannate, Pyrochlores, Semiconducteur.

English descriptors

KwdEn :
- APW calculations, Ab initio calculations, Absorption spectra, Band structure, Density functional method, Dielectric function, Electronic density of states, Energy gap, Indium Germanates, Indium Silicates, Indium Stannates, Local density approximation, Pyrochlore type compound, Semiconductor materials.

Abstract

Electronic optical properties of In₂X₂O₇ (X = Si, Ge, Sn) compounds were calculated using density functional theory (DFT) calculation based on full potential linear augmented plane wave (FPLAPW). Four schemes LDA, GGA, EVGGA and mBJ were used to solve exchange correlation factor. The calculations of In₂X₂O₇ show that mBJ give better band splitting. The band structure of In₂Ge₂O₇ show an indirect band gap (X → I') of about 3.55 eV while In₂Si₂O₇ and In₂Sn₂O₇ exhibit direct band gap (I' → I') of 5.59 eV and 2.44 eV. The frequency dependent dielectric functions of In₂X₂O₇ compounds show the highest transparency at the infrared (IR) region. The In₂Si₂O₇ and In₂Ge₂O₇ are broad band semiconductors starting from ultraviolet (UV) region while In₂Sn₂O₇ start from visible region. The reflectivity spectra shows that In₂X₂O₇ compounds are suitable for antireflection coating layer in solar cells and filters in far UV region. As In₂Si₂O₇ and In₂Sn₂O₇ are a direct band gap material, that make them suitable for light emitting diodes (LED's). In₂Si₂O₇ is suitable for UV light while In₂Sn₂O₇ is fit to emit green, blue and violet light. The present work provides information about variation of the electronic and optical properties by replacing Si by Ge and by Sn in the pyrochlore oxide which helps to understand the electronic and optical properties of this group of compounds.

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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Electronic structure and optical properties of In<sub>2</sub>
X<sub>2</sub>
O<sub>7</sub>
 (X = Si, Ge, Sn) from direct to indirect gap: An ab initio study</title>
<author><name sortKey="Reshak, A H" uniqKey="Reshak A">A. H. Reshak</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Institute of Complex Systems, FFPW. CENAKVA, University of South Bohemia</s1>
<s2>CB, Nove Hrady 37333</s2>
<s3>CZE</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
</inist:fA14>
<country>République tchèque</country>
<wicri:noRegion>CB, Nove Hrady 37333</wicri:noRegion>
</affiliation>
<affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis</s1>
<s2>01007 Kangar, Perlis</s2>
<s3>MYS</s3>
<sZ>1 aut.</sZ>
</inist:fA14>
<country>Malaisie</country>
<wicri:noRegion>01007 Kangar, Perlis</wicri:noRegion>
</affiliation>
</author>
<author><name>SALEEM AYAZ KHAN</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Institute of Complex Systems, FFPW. CENAKVA, University of South Bohemia</s1>
<s2>CB, Nove Hrady 37333</s2>
<s3>CZE</s3>
<sZ>1 aut.</sZ>
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<country>République tchèque</country>
<wicri:noRegion>CB, Nove Hrady 37333</wicri:noRegion>
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<seriesStmt><idno type="ISSN">0927-0256</idno>
<title level="j" type="abbreviated">Comput. mater. sci.</title>
<title level="j" type="main">Computational materials science</title>
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</fileDesc>
<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>APW calculations</term>
<term>Ab initio calculations</term>
<term>Absorption spectra</term>
<term>Band structure</term>
<term>Density functional method</term>
<term>Dielectric function</term>
<term>Electronic density of states</term>
<term>Energy gap</term>
<term>Indium Germanates</term>
<term>Indium Silicates</term>
<term>Indium Stannates</term>
<term>Local density approximation</term>
<term>Pyrochlore type compound</term>
<term>Semiconductor materials</term>
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<keywords scheme="Pascal" xml:lang="fr"><term>Structure bande</term>
<term>Densité état électron</term>
<term>Spectre absorption</term>
<term>Calcul ab initio</term>
<term>Méthode fonctionnelle densité</term>
<term>Calcul APW</term>
<term>Approximation densité locale</term>
<term>Bande interdite</term>
<term>Fonction diélectrique</term>
<term>Indium Silicate</term>
<term>Indium Germanate</term>
<term>Indium Stannate</term>
<term>Pyrochlores</term>
<term>Semiconducteur</term>
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<front><div type="abstract" xml:lang="en">Electronic optical properties of In<sub>2</sub>
X<sub>2</sub>
O<sub>7</sub>
 (X = Si, Ge, Sn) compounds were calculated using density functional theory (DFT) calculation based on full potential linear augmented plane wave (FPLAPW). Four schemes LDA, GGA, EVGGA and mBJ were used to solve exchange correlation factor. The calculations of In<sub>2</sub>
X<sub>2</sub>
O<sub>7</sub>
 show that mBJ give better band splitting. The band structure of In<sub>2</sub>
Ge<sub>2</sub>
O<sub>7</sub>
 show an indirect band gap (X → I') of about 3.55 eV while In<sub>2</sub>
Si<sub>2</sub>
O<sub>7</sub>
 and In<sub>2</sub>
Sn<sub>2</sub>
O<sub>7</sub>
 exhibit direct band gap (I' → I') of 5.59 eV and 2.44 eV. The frequency dependent dielectric functions of In<sub>2</sub>
X<sub>2</sub>
O<sub>7</sub>
 compounds show the highest transparency at the infrared (IR) region. The In<sub>2</sub>
Si<sub>2</sub>
O<sub>7</sub>
 and In<sub>2</sub>
Ge<sub>2</sub>
O<sub>7</sub>
 are broad band semiconductors starting from ultraviolet (UV) region while In<sub>2</sub>
Sn<sub>2</sub>
O<sub>7</sub>
 start from visible region. The reflectivity spectra shows that In<sub>2</sub>
X<sub>2</sub>
O<sub>7</sub>
 compounds are suitable for antireflection coating layer in solar cells and filters in far UV region. As In<sub>2</sub>
Si<sub>2</sub>
O<sub>7</sub>
 and In<sub>2</sub>
Sn<sub>2</sub>
O<sub>7</sub>
 are a direct band gap material, that make them suitable for light emitting diodes (LED's). In<sub>2</sub>
Si<sub>2</sub>
O<sub>7</sub>
 is suitable for UV light while In<sub>2</sub>
Sn<sub>2</sub>
O<sub>7</sub>
 is fit to emit green, blue and violet light. The present work provides information about variation of the electronic and optical properties by replacing Si by Ge and by Sn in the pyrochlore oxide which helps to understand the electronic and optical properties of this group of compounds.</div>
</front>
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X<sub>2</sub>
O<sub>7</sub>
 (X = Si, Ge, Sn) from direct to indirect gap: An ab initio study</s1>
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<fA11 i1="01" i2="1"><s1>RESHAK (A. H.)</s1>
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<fA11 i1="02" i2="1"><s1>SALEEM AYAZ KHAN</s1>
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<fA14 i1="01"><s1>Institute of Complex Systems, FFPW. CENAKVA, University of South Bohemia</s1>
<s2>CB, Nove Hrady 37333</s2>
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<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
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<fA14 i1="02"><s1>Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis</s1>
<s2>01007 Kangar, Perlis</s2>
<s3>MYS</s3>
<sZ>1 aut.</sZ>
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<fC01 i1="01" l="ENG"><s0>Electronic optical properties of In<sub>2</sub>
X<sub>2</sub>
O<sub>7</sub>
 (X = Si, Ge, Sn) compounds were calculated using density functional theory (DFT) calculation based on full potential linear augmented plane wave (FPLAPW). Four schemes LDA, GGA, EVGGA and mBJ were used to solve exchange correlation factor. The calculations of In<sub>2</sub>
X<sub>2</sub>
O<sub>7</sub>
 show that mBJ give better band splitting. The band structure of In<sub>2</sub>
Ge<sub>2</sub>
O<sub>7</sub>
 show an indirect band gap (X → I') of about 3.55 eV while In<sub>2</sub>
Si<sub>2</sub>
O<sub>7</sub>
 and In<sub>2</sub>
Sn<sub>2</sub>
O<sub>7</sub>
 exhibit direct band gap (I' → I') of 5.59 eV and 2.44 eV. The frequency dependent dielectric functions of In<sub>2</sub>
X<sub>2</sub>
O<sub>7</sub>
 compounds show the highest transparency at the infrared (IR) region. The In<sub>2</sub>
Si<sub>2</sub>
O<sub>7</sub>
 and In<sub>2</sub>
Ge<sub>2</sub>
O<sub>7</sub>
 are broad band semiconductors starting from ultraviolet (UV) region while In<sub>2</sub>
Sn<sub>2</sub>
O<sub>7</sub>
 start from visible region. The reflectivity spectra shows that In<sub>2</sub>
X<sub>2</sub>
O<sub>7</sub>
 compounds are suitable for antireflection coating layer in solar cells and filters in far UV region. As In<sub>2</sub>
Si<sub>2</sub>
O<sub>7</sub>
 and In<sub>2</sub>
Sn<sub>2</sub>
O<sub>7</sub>
 are a direct band gap material, that make them suitable for light emitting diodes (LED's). In<sub>2</sub>
Si<sub>2</sub>
O<sub>7</sub>
 is suitable for UV light while In<sub>2</sub>
Sn<sub>2</sub>
O<sub>7</sub>
 is fit to emit green, blue and violet light. The present work provides information about variation of the electronic and optical properties by replacing Si by Ge and by Sn in the pyrochlore oxide which helps to understand the electronic and optical properties of this group of compounds.</s0>
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<s5>02</s5>
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<s5>06</s5>
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<s5>06</s5>
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<s5>07</s5>
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<s5>07</s5>
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<s5>08</s5>
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<s5>08</s5>
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<s5>08</s5>
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<s5>09</s5>
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<s5>10</s5>
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<s2>NC</s2>
<s2>NA</s2>
<s5>11</s5>
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<s2>NC</s2>
<s2>NA</s2>
<s5>11</s5>
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<fC03 i1="11" i2="3" l="FRE"><s0>Indium Germanate</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>12</s5>
</fC03>
<fC03 i1="11" i2="3" l="ENG"><s0>Indium Germanates</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>12</s5>
</fC03>
<fC03 i1="12" i2="3" l="FRE"><s0>Indium Stannate</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>13</s5>
</fC03>
<fC03 i1="12" i2="3" l="ENG"><s0>Indium Stannates</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="X" l="FRE"><s0>Pyrochlores</s0>
<s5>15</s5>
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<fC03 i1="13" i2="X" l="ENG"><s0>Pyrochlore type compound</s0>
<s5>15</s5>
</fC03>
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<s5>15</s5>
</fC03>
<fC03 i1="14" i2="3" l="FRE"><s0>Semiconducteur</s0>
<s5>17</s5>
</fC03>
<fC03 i1="14" i2="3" l="ENG"><s0>Semiconductor materials</s0>
<s5>17</s5>
</fC03>
<fN21><s1>294</s1>
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Electronic structure and optical properties of In2X2O7 (X = Si, Ge, Sn) from direct to indirect gap: An ab initio study

Electronic structure and optical properties of In2X2O7 (X = Si, Ge, Sn) from direct to indirect gap: An ab initio study

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