Thermoelectric and lattice dynamics properties of layered MX (M = Sn, Pb; X = S, Te) compounds
نویسندگان
چکیده
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in TE efficiency has reported upon the reduction of dimension, which is an important feature modern device fabrications. Using density functional theory combined with Semi-classical Boltzmann transport theory, we structural, electronic properties two-dimensional (2D) MX (M = Sn, Pb; X S, Te) monolayers. Spin-orbit coupling was found significant effects on structure, particularly for heavy compounds. Structural optimization followed by phonon studies prevailed that rectangular ({\gamma}-) phase energetically most favorable SnS SnTe monolayers, whereas square structure stable PbS PbTe Our results are good agreement previous studies. These 2D materials exhibit high Seebeck coefficients power factors along low lattice thermal conductivities, essential features materials. The maximum figure merits (ZT) 1.04, 1.46, 1.51 1.94 predicted n-type SnS, SnTe, PBS p-type monolayers respectively at 700 K, higher than bulk ZT values. Hence, these candidates applications.
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ژورنال
عنوان ژورنال: Applied Surface Science
سال: 2021
ISSN: ['1873-5584', '0169-4332']
DOI: https://doi.org/10.1016/j.apsusc.2020.147911