7th IMRMPT

Abstract

Abstract information

English title:	Simulation of the electronic and structural properties of GaMxAs1-x doped with Bi, P, Sb atoms for possible applications in solar cells
Spanish title:	Simulaction de las propiedades electr�nicas y estructurales del GaMxAs1-x dopado con �tomos de Bi, P, Sb con posibles aplicaciones en celdas solares
English abstract:	In this study, first-principles calculations are performed using Density Functional Theory (DFT), to simulate the electronic and structural properties of the semiconductors G〖aM〗_x As_(x-1), where x=0,0.25,0.50,0.75,1 and M=Bi,P, Sb, determining the viability of each compound for use in a solar cell. The electron-ion interaction was described with an ultrasoft scalar relativistic pseudopotential. Within the Generalized Gradient Approximation (GGA), the PBE exchange-correlation was used. The lattice parameter and the bulk modulus of all compounds were calculated by fitting the total energy versus volume data to the Birch-Murnaghan equation of state. The formation, cohesion, and substitutional energies of all systems are calculated. It is observed that the compounds GaP, G〖aBi〗_0.25 As_0.75, and G〖aSb〗_0.25 As_0.75 have the most stable structures and are more likely to form. Regarding the electronic properties, an analysis of the density of states (DOS), the projected density of states (PDOS), and band structure are performed to determine the value of the band gap and which systems exhibit a direct optical band gap. The compounds GaP_0.25 As_0.75 and G〖aP〗_0.75 As_0.25 have a medium bandgap, exhibiting the behavior of semiconductor materials. The compounds with Sb and Bi doping show a narrow band gap, whereas doping with P increases the band gap. All the studied systems presented a direct optical band gap.
Spanish abstract:	En este estudio, se realizan c�lculos de primeros principios utilizando la Teor�a del Funcional de la Densidad (DFT), para simular las propiedades electr�nicas y estructurales de los semiconductores G〖aM〗_x As_(x-1), donde x=0,0.25,0.50,0.75 ,1 y M=Bi,P, Sb, determinando la viabilidad de cada compuesto para su uso en una celda solar. La interacci�n electr�n-ion se describi� con un pseudopotencial relativista escalar ultrasuave. Dentro de la aproximaci�n de gradiente generalizado (GGA), se utiliz� la correlaci�n de intercambio PBE. El par�metro de red y el m�dulo volum�trico de todos los compuestos se calcularon ajustando los datos de energ�a total versus volumen a la ecuaci�n de estado de Birch-Murnaghan. Se calculan las energ�as de formaci�n, cohesi�n y sustituci�n de todos los sistemas. Se observa que los compuestos GaP, G〖aBi〗_0.25 As_0.75 y G〖aSb〗_0.25 As_0.75 tienen las estructuras m�s estables y es m�s probable que se formen. En cuanto a las propiedades electr�nicas, se realiza un an�lisis de la densidad de estados (DOS), la densidad de estados proyectada (PDOS) y la estructura de bandas para determinar el valor de la banda prohibida y qu� sistemas presentan una banda prohibida �ptica directa. Los compuestos G〖aP〗_0.25 As_0.75 y G〖aP〗_0.75 As_0.25 tienen una banda prohibida media, mostrando el comportamiento de los materiales semiconductores. Los compuestos dopados con Sb y Bi muestran una banda prohibida estrecha, mientras que el dopado con P aumenta la brecha de banda. Todos los sistemas estudiados presentaron una banda prohibida �ptica directa.
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Authors

Name	Institution	Email
Mar�a del Mar L�pez Rend�n	Universidad Tecnol�gica de Pereira	m.lopez1234@utp.edu.co
Ivan Arellano	Technological University of Pereira	arellano@utp.edu.co
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:	17:20 - 17:40

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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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