TY - JOUR
T1 - A Comparative Study of Electronic, Optical, and Thermoelectric Properties of Zn-Doped Bulk and Monolayer SnSe Using Ab Initio Calculations
AU - Al Bouzieh, Najwa
AU - Sattar, Muhammad Atif
AU - Benkraouda, Maamar
AU - Amrane, Noureddine
N1 - Publisher Copyright:
© 2023 by the authors.
PY - 2023/7
Y1 - 2023/7
N2 - 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.
AB - 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.
KW - DFT
KW - electronic
KW - monolayer
KW - optical
KW - structural
KW - thermoelectric
KW - tin selenide
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U2 - 10.3390/nano13142084
DO - 10.3390/nano13142084
M3 - Article
AN - SCOPUS:85166184730
SN - 2079-4991
VL - 13
JO - Nanomaterials
JF - Nanomaterials
IS - 14
M1 - 2084
ER -