TY - JOUR
T1 - First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications
AU - Sattar, Muhammad Atif
AU - Al Bouzieh, Najwa
AU - Benkraouda, Maamar
AU - Amrane, Noureddine
N1 - Funding Information:
This research was supported under the United Arab Emirates University Program for Advanced Research (UPAR), Grant Number 12R017.
Publisher Copyright:
© 2021. Sattar et al.; licensee Beilstein-Institut. License and terms: see end of document
PY - 2021
Y1 - 2021
N2 - Tin selenide (SnSe) has thermoelectric (TE) and photovoltaic (PV) applications due to its exceptional advantages, such as the remarkable figure of merit (ZT≈ 2.6 at 923 K) and excellent optoelectronic properties. In addition, SnSe is nontoxic, inexpensive, and relatively abundant. These aspects make SnSe of great practical importance for the next generation of thermoelectric devices. Here, we report structural, optoelectronic, thermodynamic, and thermoelectric properties of the recently experimentally identified binary phase of tin monoselenide (π-SnSe) by using the density functional theory (DFT). Our DFT calculations reveal that π-SnSe features an optical bandgap of 1.41 eV and has an exceptionally large lattice constant (12.2 Å, P 213). We report several thermodynamic, optical, and thermoelectric properties of this π-SnSe phase for the first time. Our finding shows that the π-SnSe alloy is exceptionally promising for the next generation of photovoltaic and thermoelectric devices at room and high temperatures.
AB - Tin selenide (SnSe) has thermoelectric (TE) and photovoltaic (PV) applications due to its exceptional advantages, such as the remarkable figure of merit (ZT≈ 2.6 at 923 K) and excellent optoelectronic properties. In addition, SnSe is nontoxic, inexpensive, and relatively abundant. These aspects make SnSe of great practical importance for the next generation of thermoelectric devices. Here, we report structural, optoelectronic, thermodynamic, and thermoelectric properties of the recently experimentally identified binary phase of tin monoselenide (π-SnSe) by using the density functional theory (DFT). Our DFT calculations reveal that π-SnSe features an optical bandgap of 1.41 eV and has an exceptionally large lattice constant (12.2 Å, P 213). We report several thermodynamic, optical, and thermoelectric properties of this π-SnSe phase for the first time. Our finding shows that the π-SnSe alloy is exceptionally promising for the next generation of photovoltaic and thermoelectric devices at room and high temperatures.
KW - density functional theory (DFT)
KW - electronic properties
KW - lattice thermal conductivity
KW - optical properties
KW - thermodynamic properties
KW - thermoelectric properties
KW - tin selenide (SnSe)
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U2 - 10.3762/BJNANO.12.82
DO - 10.3762/BJNANO.12.82
M3 - Article
AN - SCOPUS:85117895978
SN - 2190-4286
VL - 12
SP - 1101
EP - 1114
JO - Beilstein Journal of Nanotechnology
JF - Beilstein Journal of Nanotechnology
ER -