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A Comparative Study of Electronic, Optical, and Thermoelectric Properties of Zn-Doped Bulk and Monolayer SnSe Using Ab Initio Calculations

In this study, we explore the effects of Zn doping on the electronic, optical, and thermoelectric properties of α-SnSe in bulk and monolayer forms, employing density functional theory calculations. By varying the doping concentrations, we aim to understand the characteristics of Zn-doped SnSe in bot...

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Autores principales: Al Bouzieh, Najwa, Sattar, Muhammad Atif, Benkraouda, Maamar, Amrane, Noureddine
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10383460/
https://www.ncbi.nlm.nih.gov/pubmed/37513095
http://dx.doi.org/10.3390/nano13142084
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author Al Bouzieh, Najwa
Sattar, Muhammad Atif
Benkraouda, Maamar
Amrane, Noureddine
author_facet Al Bouzieh, Najwa
Sattar, Muhammad Atif
Benkraouda, Maamar
Amrane, Noureddine
author_sort Al Bouzieh, Najwa
collection PubMed
description In this study, we explore the effects of Zn doping on the electronic, optical, and thermoelectric properties of α-SnSe in bulk and monolayer forms, employing density functional theory calculations. By varying the doping concentrations, we aim to understand the characteristics of Zn-doped SnSe in both systems. Our analysis of the electronic band structure using (PBE), (SCAN), and (HSE06) functionals reveals that all doped systems exhibit semiconductor-like behavior, making them suitable for applications in optoelectronics and photovoltaics. Notably, the conduction bands in SnSe monolayers undergo changes depending on the Zn concentration. Furthermore, the optical analysis indicates a decrease in the dielectric constant when transitioning from bulk to monolayer forms, which is advantageous for capacitor production. Moreover, heavily doped SnSe monolayers hold promise for deep ultraviolet applications. Examining the thermoelectric transport properties, we observe that Zn doping enhances the electrical conductivity in bulk SnSe at temperatures below 500 K. However, the electronic thermal conductivity of monolayer samples is lower compared to bulk samples, and it decreases consistently with increasing Zn concentrations. Additionally, the Zn-doped 2D samples exhibit high Seebeck coefficients across most of the temperature ranges investigated.
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spelling pubmed-103834602023-07-30 A Comparative Study of Electronic, Optical, and Thermoelectric Properties of Zn-Doped Bulk and Monolayer SnSe Using Ab Initio Calculations Al Bouzieh, Najwa Sattar, Muhammad Atif Benkraouda, Maamar Amrane, Noureddine Nanomaterials (Basel) Article In this study, we explore the effects of Zn doping on the electronic, optical, and thermoelectric properties of α-SnSe in bulk and monolayer forms, employing density functional theory calculations. By varying the doping concentrations, we aim to understand the characteristics of Zn-doped SnSe in both systems. Our analysis of the electronic band structure using (PBE), (SCAN), and (HSE06) functionals reveals that all doped systems exhibit semiconductor-like behavior, making them suitable for applications in optoelectronics and photovoltaics. Notably, the conduction bands in SnSe monolayers undergo changes depending on the Zn concentration. Furthermore, the optical analysis indicates a decrease in the dielectric constant when transitioning from bulk to monolayer forms, which is advantageous for capacitor production. Moreover, heavily doped SnSe monolayers hold promise for deep ultraviolet applications. Examining the thermoelectric transport properties, we observe that Zn doping enhances the electrical conductivity in bulk SnSe at temperatures below 500 K. However, the electronic thermal conductivity of monolayer samples is lower compared to bulk samples, and it decreases consistently with increasing Zn concentrations. Additionally, the Zn-doped 2D samples exhibit high Seebeck coefficients across most of the temperature ranges investigated. MDPI 2023-07-16 /pmc/articles/PMC10383460/ /pubmed/37513095 http://dx.doi.org/10.3390/nano13142084 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Al Bouzieh, Najwa
Sattar, Muhammad Atif
Benkraouda, Maamar
Amrane, Noureddine
A Comparative Study of Electronic, Optical, and Thermoelectric Properties of Zn-Doped Bulk and Monolayer SnSe Using Ab Initio Calculations
title A Comparative Study of Electronic, Optical, and Thermoelectric Properties of Zn-Doped Bulk and Monolayer SnSe Using Ab Initio Calculations
title_full A Comparative Study of Electronic, Optical, and Thermoelectric Properties of Zn-Doped Bulk and Monolayer SnSe Using Ab Initio Calculations
title_fullStr A Comparative Study of Electronic, Optical, and Thermoelectric Properties of Zn-Doped Bulk and Monolayer SnSe Using Ab Initio Calculations
title_full_unstemmed A Comparative Study of Electronic, Optical, and Thermoelectric Properties of Zn-Doped Bulk and Monolayer SnSe Using Ab Initio Calculations
title_short A Comparative Study of Electronic, Optical, and Thermoelectric Properties of Zn-Doped Bulk and Monolayer SnSe Using Ab Initio Calculations
title_sort comparative study of electronic, optical, and thermoelectric properties of zn-doped bulk and monolayer snse using ab initio calculations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10383460/
https://www.ncbi.nlm.nih.gov/pubmed/37513095
http://dx.doi.org/10.3390/nano13142084
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