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Ab initio calculations for p-type doped bulk indium phosphide

Identifieur interne : 006C90 ( Main/Repository ); précédent : 006C89; suivant : 006C91

Ab initio calculations for p-type doped bulk indium phosphide

Auteurs : RBID : Pascal:08-0219299

Descripteurs français

Pascal (Inist)
- Calcul ab initio, Addition zinc, Etat impureté, Phénomène transport, Dopage, Méthode fonctionnelle densité, Implémentation, Pseudopotentiel, Centre accepteur, Hybridation, Energie liaison, Autocohérence, Structure électronique, Phosphure d'indium, Semiconducteur.
Wicri :
- concept : Dopage.

English descriptors

KwdEn :
- Ab initio calculations, Acceptor center, Binding energy, Density functional method, Doping, Electronic structure, Hybridization, Implementation, Impurity states, Indium phosphide, Pseudopotential, Self consistency, Semiconductor materials, Transport processes, Zinc additions.

Abstract

The impurity state responsible for current flow in zinc-doped indium phosphide is characterized through first-principles calculations based on a real-space implementation of density-functional theory and pseudopotentials. The identification of the acceptor state is performed via an hybridization process between states of same symmetry introduced in the host system by the impurity, and involves the self-consistent computation of the electronic properties of crystals containing thousands of atoms carried out within the context of modern first-principles approaches. The character of the wave function of the acceptor state, the variation of the binding energy of the state with dopant concentration and the value of the binding energy in the bulk limit are reported in this work.

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<author><name sortKey="Alemany, M M G" uniqKey="Alemany M">M. M. G. Alemany</name>
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<author><name>XIANGYANG HUANG</name>
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<author><name sortKey="Tiago, Murilo L" uniqKey="Tiago M">Murilo L. Tiago</name>
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<term>Pseudopotential</term>
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<term>Centre accepteur</term>
<term>Hybridation</term>
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<front><div type="abstract" xml:lang="en">The impurity state responsible for current flow in zinc-doped indium phosphide is characterized through first-principles calculations based on a real-space implementation of density-functional theory and pseudopotentials. The identification of the acceptor state is performed via an hybridization process between states of same symmetry introduced in the host system by the impurity, and involves the self-consistent computation of the electronic properties of crystals containing thousands of atoms carried out within the context of modern first-principles approaches. The character of the wave function of the acceptor state, the variation of the binding energy of the state with dopant concentration and the value of the binding energy in the bulk limit are reported in this work.</div>
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<fC01 i1="01" l="ENG"><s0>The impurity state responsible for current flow in zinc-doped indium phosphide is characterized through first-principles calculations based on a real-space implementation of density-functional theory and pseudopotentials. The identification of the acceptor state is performed via an hybridization process between states of same symmetry introduced in the host system by the impurity, and involves the self-consistent computation of the electronic properties of crystals containing thousands of atoms carried out within the context of modern first-principles approaches. The character of the wave function of the acceptor state, the variation of the binding energy of the state with dopant concentration and the value of the binding energy in the bulk limit are reported in this work.</s0>
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Ab initio calculations for p-type doped bulk indium phosphide

Ab initio calculations for p-type doped bulk indium phosphide

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