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Investigation of Electronic and Optical Properties of Novel Oxychalcogenides by Density Functional Theory

Investigation of Electronic and Optical Properties of Novel Oxychalcogenides by Density... AbstractThe search for a new material with unparalleled properties has attracted the interest of the scientific community due to rapid development of technology and it can be very inspiring to the future experiments. In this paper, electronic structure and optical properties of the new rare earth coinage-metal chalconegides YCuChO (Ch=S, Se, Te) are investigated in detail using state-of-the art density functional theory (DFT). Both the GGA-PBEsol and TB-mBJ functionals were used to describe the exchange-correlation interactions. These compounds are novel and have not been synthesized before. The optimized structural parameters, viz., lattice parameters and atomic position coordinates, are predicted. The analyses of the electronic properties indicate that the studied compounds are wide direct bandgap semiconductors. The calculated bandgaps varying from 1.69 eV (for the Te compound) to 2.5 eV (for the S compound) with the mBJ approach. Moreover, the optical properties of these compounds were comprehensively studied and discussed in terms of the dielectric function and loss function. The results provide theoretical support for the exploration of YCuChO (Ch=S, Se, Te) materials in potential optoelectronic applications. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Annals of West University of Timisoara - Physics de Gruyter

Investigation of Electronic and Optical Properties of Novel Oxychalcogenides by Density Functional Theory

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Publisher
de Gruyter
Copyright
© 2020 S. Moufok et al., published by Sciendo
ISSN
1224-9718
eISSN
1224-9718
DOI
10.2478/awutp-2020-0008
Publisher site
See Article on Publisher Site

Abstract

AbstractThe search for a new material with unparalleled properties has attracted the interest of the scientific community due to rapid development of technology and it can be very inspiring to the future experiments. In this paper, electronic structure and optical properties of the new rare earth coinage-metal chalconegides YCuChO (Ch=S, Se, Te) are investigated in detail using state-of-the art density functional theory (DFT). Both the GGA-PBEsol and TB-mBJ functionals were used to describe the exchange-correlation interactions. These compounds are novel and have not been synthesized before. The optimized structural parameters, viz., lattice parameters and atomic position coordinates, are predicted. The analyses of the electronic properties indicate that the studied compounds are wide direct bandgap semiconductors. The calculated bandgaps varying from 1.69 eV (for the Te compound) to 2.5 eV (for the S compound) with the mBJ approach. Moreover, the optical properties of these compounds were comprehensively studied and discussed in terms of the dielectric function and loss function. The results provide theoretical support for the exploration of YCuChO (Ch=S, Se, Te) materials in potential optoelectronic applications.

Journal

Annals of West University of Timisoara - Physicsde Gruyter

Published: Dec 1, 2020

Keywords: Oxychalcogen; Density functional theory (DFT); Electronic properties; Optical properties

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