<abstract xmlns="http://www.w3.org/1999/xhtml"><p>The 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.</p></abstract>

The 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.

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

Electron Microscopy Center, Faculty of Exact and Applied Sciences

Annals of West University of Timisoara - Physics

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

The search for a new material with unparalleled properties has attracted the interest of the scientific community due to rapid development of technology and it...

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

Published Online: Dec 16, 2020

Page range: 120 - 129

Received: Jul 27, 2020

Accepted: Nov 30, 2020

DOI: https://doi.org/10.2478/awutp-2020-0008

Keywords
Oxychalcogen, Density functional theory (DFT), Electronic properties, Optical properties

© 2020 S. Moufok et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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

Published Online: Dec 16, 2020

Page range: 120 - 129

Received: Jul 27, 2020

Accepted: Nov 30, 2020

DOI: https://doi.org/10.2478/awutp-2020-0008

KeywordsOxychalcogen, Density functional theory (DFT), Electronic properties, Optical properties

© 2020 S. Moufok et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Keywords
Oxychalcogen, Density functional theory (DFT), Electronic properties, Optical properties