TY - JOUR
T1 - Photocatalytic and thermoelectric performance of asymmetrical two-dimensional Janus aluminum chalcogenides
AU - Haman, Zakaryae
AU - Kibbou, Moussa
AU - Khossossi, Nabil
AU - Bahti, Soukaina
AU - Dey, Poulumi
AU - Essaoudi, Ismail
AU - Ahuja, Rajeev
AU - Ainane, Abdelmajid
PY - 2023
Y1 - 2023
N2 - Through a density functional theory-driven survey, a comprehensive investigation of two-dimensional (2D) Janus aluminum-based monochalcogenides (Al2XY with X/Y = S, Se, and Te) has been performed within this study. To begin with, it is established that the examined phase, in which the Al-atoms are located at the two inner planes while the (S, Se, and Te)-atoms occupy the two outer planes in the unit cell, are energetically, mechanically, dynamically, and thermally stable. To address the electronic and optical properties, the hybrid function HSE06 has been employed. It is at first revealed that all three monolayers display a semiconducting nature with an indirect band gap ranging from 1.82 to 2.79 eV with a refractive index greater than 1.5, which implies that they would be transparent materials. Furthermore, the monolayers feature strong absorption spectra of around 105 cm−1 within the visible and ultraviolet regions, suggesting their potential use in optoelectronic devices. Concerning the photocatalytic performance, the conduction band-edge positions straddle the hydrogen evolution reaction redox level. Also, it is observed that the computed Gibbs free energy is around 1.15 eV, which is lower and comparable to some recently reported 2D-based Janus monolayers. Additionally, the thermoelectric properties are further investigated and found to offer a large thermal power as well as a high figure of merit (ZT) around 1.03. The aforementioned results strongly suggest that the 2D Janus Al-based monochalcogenide exhibits suitable characteristics as a potential material for high-performance optoelectronic and thermoelectric applications.
AB - Through a density functional theory-driven survey, a comprehensive investigation of two-dimensional (2D) Janus aluminum-based monochalcogenides (Al2XY with X/Y = S, Se, and Te) has been performed within this study. To begin with, it is established that the examined phase, in which the Al-atoms are located at the two inner planes while the (S, Se, and Te)-atoms occupy the two outer planes in the unit cell, are energetically, mechanically, dynamically, and thermally stable. To address the electronic and optical properties, the hybrid function HSE06 has been employed. It is at first revealed that all three monolayers display a semiconducting nature with an indirect band gap ranging from 1.82 to 2.79 eV with a refractive index greater than 1.5, which implies that they would be transparent materials. Furthermore, the monolayers feature strong absorption spectra of around 105 cm−1 within the visible and ultraviolet regions, suggesting their potential use in optoelectronic devices. Concerning the photocatalytic performance, the conduction band-edge positions straddle the hydrogen evolution reaction redox level. Also, it is observed that the computed Gibbs free energy is around 1.15 eV, which is lower and comparable to some recently reported 2D-based Janus monolayers. Additionally, the thermoelectric properties are further investigated and found to offer a large thermal power as well as a high figure of merit (ZT) around 1.03. The aforementioned results strongly suggest that the 2D Janus Al-based monochalcogenide exhibits suitable characteristics as a potential material for high-performance optoelectronic and thermoelectric applications.
KW - 2D materials
KW - electronic properties
KW - Janus Al-based monochalcogenides
KW - optical properties
KW - photocatalytic HER
KW - thermoelectric properties
UR - http://www.scopus.com/inward/record.url?scp=85165187177&partnerID=8YFLogxK
U2 - 10.1088/2515-7655/ace07c
DO - 10.1088/2515-7655/ace07c
M3 - Article
AN - SCOPUS:85165187177
SN - 2515-7655
VL - 5
JO - JPhys Energy
JF - JPhys Energy
IS - 3
M1 - 035008
ER -