Electronic Structure of GaAs and AlAs using a Hamiltonian Tight-Binding sp3s∗

We calculate the electronic states in volume for GaAs and AlAs in Zinc-Blenda structure using the Tight-Binding (TB) method. The TB Hamiltonian was constructed using a base of s, p and s∗ orbitals. Thes∗ orbitals represent excited states with equal symmetry as the s orbitals. Carrying out the numeri...

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Main Authors:	Rasero Causil, Diego Alejandro, Portacio, Alfonso A., Suescun , Daniel
Format:	Online
Language:	spa
Published:	Universidad Pedagógica y Tecnológica de Colombia 2021
Subjects:	Tight-Binding, relaciones de dispersión, densidad de estados. Tight-Binding, dispersion relations, density of states.
Online Access:	https://revistas.uptc.edu.co/index.php/ciencia_en_desarrollo/article/view/12612

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author	Rasero Causil, Diego Alejandro Portacio, Alfonso A. Suescun , Daniel
author_facet	Rasero Causil, Diego Alejandro Portacio, Alfonso A. Suescun , Daniel
author_sort	Rasero Causil, Diego Alejandro
collection	OJS
description	We calculate the electronic states in volume for GaAs and AlAs in Zinc-Blenda structure using the Tight-Binding (TB) method. The TB Hamiltonian was constructed using a base of s, p and s∗ orbitals. Thes∗ orbitals represent excited states with equal symmetry as the s orbitals. Carrying out the numericaldiagonalization of the Hamiltonian, the dispersion relationships were determined for some directions ofhigh symmetry of the first Brillouin zone (FBZ), obtaining a direct gap of 1.54 eV for GaAs and an indirectgap of 2.26 eV for AlAs. The total (DOS) and partial state densities indicate the presence of s orbitals inthe lower part of the valence band (BV), p orbitals in the upper part of the BV and in the lower part of theconduction band (BC), and s∗ orbitals on top of BC. Our results agree quite well with other experimentaland theoretical reports.
format	Online
id	oai:oai.revistas.uptc.edu.co:article-12612
institution	Revista Ciencia en Desarrollo
language	spa
publishDate	2021
publisher	Universidad Pedagógica y Tecnológica de Colombia
record_format	ojs
spelling	oai:oai.revistas.uptc.edu.co:article-126122021-12-13T00:15:17Z Electronic Structure of GaAs and AlAs using a Hamiltonian Tight-Binding sp3s∗ Estructura Electrónica de GaAs y AlAs usando un Hamiltoniano Tight-Binding sp3s∗ Rasero Causil, Diego Alejandro Portacio, Alfonso A. Suescun , Daniel Tight-Binding, relaciones de dispersión, densidad de estados. Tight-Binding, dispersion relations, density of states. We calculate the electronic states in volume for GaAs and AlAs in Zinc-Blenda structure using the Tight-Binding (TB) method. The TB Hamiltonian was constructed using a base of s, p and s∗ orbitals. Thes∗ orbitals represent excited states with equal symmetry as the s orbitals. Carrying out the numericaldiagonalization of the Hamiltonian, the dispersion relationships were determined for some directions ofhigh symmetry of the first Brillouin zone (FBZ), obtaining a direct gap of 1.54 eV for GaAs and an indirectgap of 2.26 eV for AlAs. The total (DOS) and partial state densities indicate the presence of s orbitals inthe lower part of the valence band (BV), p orbitals in the upper part of the BV and in the lower part of theconduction band (BC), and s∗ orbitals on top of BC. Our results agree quite well with other experimentaland theoretical reports. Calculamos los estados electrónicos en volumen para GaAs y AlAs en estructura Zinc-Blenda usando el método Tight-Binding (TB). El Hamiltoniano TB se construyó usando una base de orbitales s, p y s∗. Los orbitales s∗ representan estados excitados con igual simetría de los orbitales s. Llevando a cabo la diagonalización numérica del Hamiltoniano, se determinaron las relaciones de dispersión para algunas direcciones de alta simetría de la primera zona de Brillouin (PZB), obteniendo un gap directo de 1.54 eV para GaAs y un gap indirecto de 2.26 eV para AlAs. Las densidades de estados totales (DOS) y parciales indican la presencia de orbitales s en la parte inferior de la banda de valencia (BV), orbitales p en la parte superior de la BV y en la parte inferior de la banda de conducción (BC), y orbitales s∗ en la parte superior de la BC. Nuestros resultados concuerdan bastante bien con otros reportes experimentales y teóricos. Universidad Pedagógica y Tecnológica de Colombia 2021-09-07 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://revistas.uptc.edu.co/index.php/ciencia_en_desarrollo/article/view/12612 10.19053/01217488.v12.n2.2021.12612 Ciencia En Desarrollo; Vol. 12 No. 2 (2021): Vol 12, Núm.2 (2021): Julio-Diciembre Ciencia en Desarrollo; Vol. 12 Núm. 2 (2021): Vol 12, Núm.2 (2021): Julio-Diciembre 2462-7658 0121-7488 spa https://revistas.uptc.edu.co/index.php/ciencia_en_desarrollo/article/view/12612/11161
spellingShingle	Tight-Binding, relaciones de dispersión, densidad de estados. Tight-Binding, dispersion relations, density of states. Rasero Causil, Diego Alejandro Portacio, Alfonso A. Suescun , Daniel Electronic Structure of GaAs and AlAs using a Hamiltonian Tight-Binding sp3s∗
title	Electronic Structure of GaAs and AlAs using a Hamiltonian Tight-Binding sp3s∗
title_alt	Estructura Electrónica de GaAs y AlAs usando un Hamiltoniano Tight-Binding sp3s∗
title_full	Electronic Structure of GaAs and AlAs using a Hamiltonian Tight-Binding sp3s∗
title_fullStr	Electronic Structure of GaAs and AlAs using a Hamiltonian Tight-Binding sp3s∗
title_full_unstemmed	Electronic Structure of GaAs and AlAs using a Hamiltonian Tight-Binding sp3s∗
title_short	Electronic Structure of GaAs and AlAs using a Hamiltonian Tight-Binding sp3s∗
title_sort	electronic structure of gaas and alas using a hamiltonian tight binding sp3s∗
topic	Tight-Binding, relaciones de dispersión, densidad de estados. Tight-Binding, dispersion relations, density of states.
topic_facet	Tight-Binding, relaciones de dispersión, densidad de estados. Tight-Binding, dispersion relations, density of states.
url	https://revistas.uptc.edu.co/index.php/ciencia_en_desarrollo/article/view/12612
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