Novel Janus gamma-Pb2XY monolayers with high thermoelectric performance X=S, Se and Y=Se, Te X≠Y

The quest for efficient thermoelectric materials has intensified with the advent of novel Janus monolayers exhibiting exceptional thermoelectric parameters. In this work, we comprehensively investigate the structural, electronic, transport, phonon, and thermoelectric properties of novel Janus γ -Pb...

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Bibliographic Details
Published in:Scientific reports 2024-07, Vol.14 (1), p.16648
Main Authors: Mamani Flores, Efracio, Ramirez Rivera, Victor José, Mamani Gonzalo, Fredy, Ordonez-Miranda, Jose, Sambrano, Julio R., Lucio Moreira, Mario, Piotrowski, Maurício Jeomar
Format: Article
Language:English
Subjects:
639/301/1034
639/301/119
639/301/299
Chemical elements
Chemical vapor deposition
Conductivity
Energy
Energy charge
Energy conversion
Heat conductivity
High temperature
Humanities and Social Sciences
Investigations
Lead
Mechanical properties
multidisciplinary
Science
Science (multidisciplinary)
Symmetry
Thermal conductivity
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Summary:The quest for efficient thermoelectric materials has intensified with the advent of novel Janus monolayers exhibiting exceptional thermoelectric parameters. In this work, we comprehensively investigate the structural, electronic, transport, phonon, and thermoelectric properties of novel Janus γ -Pb 2 XY (X=S, Se; Y=Se, Te; X ≠ Y) monolayers using density functional theory combined with the Boltzmann transport equation. Our findings unveil the energetic, dynamic, thermal, and mechanical stability of these monolayers, along with their remarkable thermoelectric performance. Remarkably, the p -type γ -Pb 2 SeTe monolayer exhibits an outstanding figure of merit ( ZT ) of 6.88 at 800 K, attributed to its intrinsically low lattice thermal conductivity of 0.162 Wm - 1 K - 1 arising from strong phonon scattering, low group velocity, low phonon relaxation time, and a high Grüneisen parameter. Furthermore, these monolayers demonstrate high Seebeck coefficients and electrical conductivities, making them promising for efficient charge transport and thermoelectric energy conversion. Our results highlight the immense potential of Janus γ -Pb 2 XY monolayers as promising candidates for high-temperature thermoelectric applications and open up exciting avenues for further exploration of these novel two-dimensional materials in energy-related technologies.
ISSN:2045-2322
DOI:10.1038/s41598-024-67039-0