Title
Thermodynamic and optoelectronic properties of GaAs<inf>(1−x)</inf>M<inf>x</inf> (M = Fe,Cu) ternary compounds via first principles
Date Issued
01 June 2022
Access level
metadata only access
Resource Type
journal article
Author(s)
Publisher(s)
Elsevier Ltd
Abstract
The electronic structure, band structure and optical properties of compounds GaAs(1−x)Mx (M = Fe,Cu), for x=0.25, 0.75, and 1 are discussed via Full-potential linearized augmented plane wave calculations. An increase in absorption in the visible spectrum is observed for all compounds, which, however, is associated with an increasingly metallic character as the metal concentration increases, to the point that compound GaFe is an indirect degenerate semiconductor. The addition of Fe and Cu to the compound decreases its stability, as demonstrated by the formation enthalpies, which become progressively more positive as the content in As is decreased. The calculations were performed using both the PBE and PBEsol exchange correlation potentials and the TB-mBJ method was used to verify the band structure obtained.
Volume
31
Language
English
OCDE Knowledge area
Termodinámica
Ingeniería eléctrica, Ingeniería electrónica
Óptica
Subjects
Scopus EID
2-s2.0-85124457725
Source
Materials Today Communications
ISSN of the container
23524928
Sponsor(s)
This work was funded by CONCYTEC-FONDECYT, Peru within the framework of the 2019-01 Basic Research Project Call [contract number 387-2019 ]. RCO Nro. 098-2020-UNTELS.
The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Pablo reports financial support was provided by CONCYTEC.
Sources of information:
Directorio de Producción Científica
Scopus