7th IMRMPT

Abstract

Abstract information

English title:	First-principles calculations of the structural and electronic properties of GaAs/InAs interfaces
Spanish title:	C�lculos de primeros principios de las propiedades estructurales y electr�nicas de las interfaces GaAs/InAs
English abstract:	The interfaces are formed when two different semiconductors are brought into contact with each other. The importance of GaAs/InAs interfaces are related with the fact that they exhibit unique structure and electronic properties that can be used to design and fabricate novel electronic and optoelectronic devices. In this study, we present the structural, electronic, and energetic properties of (GaAs)m/(InAs)n (m, n =1 to 3) interfaces using ab-initio calculations within the Density Functional Theory. The electron-ion interaction is described with an ultrasoft scalar relativistic pseudopotential. Within the Generalized Gradient Approximation (GGA), the PBE exchange-correlation functional is used. The kinetic cutoff energy (Ecutwfc) is set at 70 Ry and the cutoff for the augmented density is set at 700 Ry after convergence calculations. All the structures are energy minimized to find the optimal lattice constant and optimal heigh (m, n). Subsequently, a geometric relaxation of all atomic positions and lattice parameters is performed to ensure the energy minimization. Cohesive and formation energies are calculated to understand energetic stability. Moreover, Density of States and band structure calculations are presented to understand the electronic behavior of the studied interfaces.
Spanish abstract:	Las interfaces se forman cuando dos semiconductores diferentes se ponen en contacto entre s�. La importancia de las interfaces de GaAs/InAs est� relacionada con el hecho de que exhiben una estructura y propiedades electr�nicas �nicas que pueden usarse para dise�ar y fabricar nuevos dispositivos electr�nicos y optoelectr�nicos. En este estudio, presentamos las propiedades estructurales, electr�nicas y energ�ticas de las interfaces (GaAs)m/(InAs)n (m, n =1 a 3) utilizando c�lculos ab-initio dentro de la Teor�a del Funcional de la Densidad (DFT). La interacci�n electr�n-ion se describe con un pseudopotencial relativista escalar ultrasuave. Dentro de la aproximaci�n de gradiente generalizado (GGA), se utiliza la funci�n de correlaci�n de intercambio PBE. La energ�a de corte cin�tico (Ecutwfc) se establece en 70 Ry y el corte para la densidad aumentada se establece en 700 Ry despu�s de c�lculos de convergencia. Se minimiza la energ�a de todas las estructuras para encontrar la constante de red �ptima y la altura �ptima (m, n). Posteriormente, se realiza una relajaci�n geom�trica de todas las posiciones at�micas y par�metros de la red para asegurar la minimizaci�n de la energ�a. Las energ�as de cohesi�n y de formaci�n se calculan para entender la estabilidad energ�tica. Adem�s, se presentan c�lculos de densidad de estados y estructura de bandas para comprender el comportamiento electr�nico de las interfaces estudiadas.
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Authors

Name	Institution	Email
Ivan Arellano	Technological University of Pereira	arellano@utp.edu.co
Arles Gil-Rebaza	Instituto de F�sica de La Plata, Universidad Nacional de La Plata	arlesv@fisica.unlp.edu.ar
Sebastian Amaya-Roncancio	Universidad de la Costa	samaya3@cuc.edu.co
Elisabeth Restrepo Parra	Universidad Nacional de Colombia	erestrepopa@unal.edu.co

Presentation

Room:	Principal Room
Date:	June 7, 2023
Hour:	15:20 - 15:40

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7^th IMRMPT
Seventh International Meeting for Researchers in Materials and Plasma Technology

Previous editions:

        1st IMRMPT 2011
        2nd IMRMPT 2013
        3rd IMRMPT 2015
        4th IMRMPT 2017
        5th IMRMPT 2019
        5+1 IMRMPT 2021

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