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Theoretical study of highly strained InAs material from first-principles modelling : application to an ideal QD

Identifieur interne : 005B76 ( Main/Repository ); précédent : 005B75; suivant : 005B77

Theoretical study of highly strained InAs material from first-principles modelling : application to an ideal QD

Auteurs : RBID : Pascal:08-0443943

Descripteurs français

Pascal (Inist)
- Méthode fonctionnelle densité, Accommodation réseau, Paramètre cristallin, Déformation élastique, Déformation biaxiale, Structure bande, Calcul ab initio, Modèle empirique, Effet non linéaire, Effet contrainte, Transformation phase, Structure interface, Arséniure d'indium, Phosphure d'indium, Point quantique, Structure blende, Couche contrainte, InAs, InP, Programme ABINIT.

English descriptors

KwdEn :
- Ab initio calculations, Band structure, Biaxial strain, Blende structure, Density functional method, Elastic deformation, Empirical model, Indium arsenides, Indium phosphide, Interface structure, Lattice parameters, Mismatch lattice, Non linear effect, Phase transformations, Quantum dots, Strained layer, Stress effects.

Abstract

We study the properties of highly strained InAs material calculated from first-principles modelling using ABINIT packages. We first simulate the characteristics of bulk InAs crystals and compare them with both experimental and density functional theory results. Secondly, we focus our attention on the strain effects on InAs crystals with a gradual strain reaching progressively the lattice matched parameters of InP, GaAs and GaP substrates. Section 4 is dedicated to the study of a hypothetical spherical InAs/GaP quantum dot (QD). The effect of hydrostatic deformations for both InAs zinc-blende phase and InAs rocksalt phase is discussed. Section 5 is devoted to the dependence of the lattice parameter a_oz versus a_ox (a_oy), r gap energies and band line-ups at the Γ point for biaxial deformations and interfacial structures. Ab initio results are compared with the empirical calculations which reveal nonlinear behaviour of the conduction band for highly strained InAs material.

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<author><name sortKey="Even, J" uniqKey="Even J">J. Even</name>
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<author><name sortKey="Dehaese, O" uniqKey="Dehaese O">O. Dehaese</name>
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<author><name sortKey="Le Corre, A" uniqKey="Le Corre A">A. Le Corre</name>
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<author><name sortKey="Durand, O" uniqKey="Durand O">O. Durand</name>
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<author><name sortKey="Loualiche, S" uniqKey="Loualiche S">S. Loualiche</name>
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<title level="j" type="abbreviated">J. phys., D. Appl. phys. : (Print)</title>
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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio calculations</term>
<term>Band structure</term>
<term>Biaxial strain</term>
<term>Blende structure</term>
<term>Density functional method</term>
<term>Elastic deformation</term>
<term>Empirical model</term>
<term>Indium arsenides</term>
<term>Indium phosphide</term>
<term>Interface structure</term>
<term>Lattice parameters</term>
<term>Mismatch lattice</term>
<term>Non linear effect</term>
<term>Phase transformations</term>
<term>Quantum dots</term>
<term>Strained layer</term>
<term>Stress effects</term>
</keywords>
<keywords scheme="Pascal" xml:lang="fr"><term>Méthode fonctionnelle densité</term>
<term>Accommodation réseau</term>
<term>Paramètre cristallin</term>
<term>Déformation élastique</term>
<term>Déformation biaxiale</term>
<term>Structure bande</term>
<term>Calcul ab initio</term>
<term>Modèle empirique</term>
<term>Effet non linéaire</term>
<term>Effet contrainte</term>
<term>Transformation phase</term>
<term>Structure interface</term>
<term>Arséniure d'indium</term>
<term>Phosphure d'indium</term>
<term>Point quantique</term>
<term>Structure blende</term>
<term>Couche contrainte</term>
<term>InAs</term>
<term>InP</term>
<term>Programme ABINIT</term>
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<front><div type="abstract" xml:lang="en">We study the properties of highly strained InAs material calculated from first-principles modelling using ABINIT packages. We first simulate the characteristics of bulk InAs crystals and compare them with both experimental and density functional theory results. Secondly, we focus our attention on the strain effects on InAs crystals with a gradual strain reaching progressively the lattice matched parameters of InP, GaAs and GaP substrates. Section 4 is dedicated to the study of a hypothetical spherical InAs/GaP quantum dot (QD). The effect of hydrostatic deformations for both InAs zinc-blende phase and InAs rocksalt phase is discussed. Section 5 is devoted to the dependence of the lattice parameter a<sub>oz</sub>
 versus a<sub>ox</sub>
 (a<sub>oy</sub>
), r gap energies and band line-ups at the Γ point for biaxial deformations and interfacial structures. Ab initio results are compared with the empirical calculations which reveal nonlinear behaviour of the conduction band for highly strained InAs material.</div>
</front>
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<fC01 i1="01" l="ENG"><s0>We study the properties of highly strained InAs material calculated from first-principles modelling using ABINIT packages. We first simulate the characteristics of bulk InAs crystals and compare them with both experimental and density functional theory results. Secondly, we focus our attention on the strain effects on InAs crystals with a gradual strain reaching progressively the lattice matched parameters of InP, GaAs and GaP substrates. Section 4 is dedicated to the study of a hypothetical spherical InAs/GaP quantum dot (QD). The effect of hydrostatic deformations for both InAs zinc-blende phase and InAs rocksalt phase is discussed. Section 5 is devoted to the dependence of the lattice parameter a<sub>oz</sub>
 versus a<sub>ox</sub>
 (a<sub>oy</sub>
), r gap energies and band line-ups at the Γ point for biaxial deformations and interfacial structures. Ab initio results are compared with the empirical calculations which reveal nonlinear behaviour of the conduction band for highly strained InAs material.</s0>
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<s5>06</s5>
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<s5>09</s5>
</fC03>
<fC03 i1="09" i2="X" l="FRE"><s0>Effet non linéaire</s0>
<s5>10</s5>
</fC03>
<fC03 i1="09" i2="X" l="ENG"><s0>Non linear effect</s0>
<s5>10</s5>
</fC03>
<fC03 i1="09" i2="X" l="SPA"><s0>Efecto no lineal</s0>
<s5>10</s5>
</fC03>
<fC03 i1="10" i2="3" l="FRE"><s0>Effet contrainte</s0>
<s5>11</s5>
</fC03>
<fC03 i1="10" i2="3" l="ENG"><s0>Stress effects</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="3" l="FRE"><s0>Transformation phase</s0>
<s5>12</s5>
</fC03>
<fC03 i1="11" i2="3" l="ENG"><s0>Phase transformations</s0>
<s5>12</s5>
</fC03>
<fC03 i1="12" i2="3" l="FRE"><s0>Structure interface</s0>
<s5>13</s5>
</fC03>
<fC03 i1="12" i2="3" l="ENG"><s0>Interface structure</s0>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="3" l="FRE"><s0>Arséniure d'indium</s0>
<s2>NK</s2>
<s5>15</s5>
</fC03>
<fC03 i1="13" i2="3" l="ENG"><s0>Indium arsenides</s0>
<s2>NK</s2>
<s5>15</s5>
</fC03>
<fC03 i1="14" i2="X" l="FRE"><s0>Phosphure d'indium</s0>
<s5>16</s5>
</fC03>
<fC03 i1="14" i2="X" l="ENG"><s0>Indium phosphide</s0>
<s5>16</s5>
</fC03>
<fC03 i1="14" i2="X" l="SPA"><s0>Indio fosfuro</s0>
<s5>16</s5>
</fC03>
<fC03 i1="15" i2="3" l="FRE"><s0>Point quantique</s0>
<s5>17</s5>
</fC03>
<fC03 i1="15" i2="3" l="ENG"><s0>Quantum dots</s0>
<s5>17</s5>
</fC03>
<fC03 i1="16" i2="X" l="FRE"><s0>Structure blende</s0>
<s5>18</s5>
</fC03>
<fC03 i1="16" i2="X" l="ENG"><s0>Blende structure</s0>
<s5>18</s5>
</fC03>
<fC03 i1="16" i2="X" l="SPA"><s0>Estructura blenda</s0>
<s5>18</s5>
</fC03>
<fC03 i1="17" i2="X" l="FRE"><s0>Couche contrainte</s0>
<s5>19</s5>
</fC03>
<fC03 i1="17" i2="X" l="ENG"><s0>Strained layer</s0>
<s5>19</s5>
</fC03>
<fC03 i1="17" i2="X" l="SPA"><s0>Capa forzada</s0>
<s5>19</s5>
</fC03>
<fC03 i1="18" i2="3" l="FRE"><s0>InAs</s0>
<s4>INC</s4>
<s5>52</s5>
</fC03>
<fC03 i1="19" i2="3" l="FRE"><s0>InP</s0>
<s4>INC</s4>
<s5>53</s5>
</fC03>
<fC03 i1="20" i2="3" l="FRE"><s0>Programme ABINIT</s0>
<s4>INC</s4>
<s5>63</s5>
</fC03>
<fN21><s1>287</s1>
</fN21>
</pA>
</standard>
</inist>
</record>

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   |texte=   Theoretical study of highly strained InAs material from first-principles modelling : application to an ideal QD
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Theoretical study of highly strained InAs material from first-principles modelling : application to an ideal QD

Theoretical study of highly strained InAs material from first-principles modelling : application to an ideal QD

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