Browsing by Author "Srivastava, Sunita"

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    Thermoelectric Performance of CrSSe and CrSeTe Janus Monolayers
    (2026) Srivastava, Sunita
    In this work, density functional theory-based simulation is used for investigating the structural and electronic properties of Janus monolayers CrSSe and CrSeTe. Electronic bandgap values of 0.85 eV and 0.62 eV are obtained for CrSSe and CrSeTe, respectively. Further, the semiclassical Boltzmann theory is used for assessing the thermoelectric parameters including the Seebeck coefficient, electrical and thermal conductivity, and thermoelectric performance (ZT) of the monolayers. The values of Seebeck coefficient and lattice thermal conductivity for (n-type) p-type Janus monolayers CrSSe and CrSeTe are (1340) 1390 µV K−1, (971) 1010 µV K−1, and (11.01) 0.25 W/K, respectively. The ZT values for (n-type) p-type Janus monolay ers CrSSe and CrSeTe are (0.92) 0.93 and (0.95) 0.96, respectively, at room temperature. The thermoelectric performance of these monolayers is higher than for the homogeneous CrSe2 monolayer due to their unique structural and compositional characteristics. These results contribute valuable insights for the design and optimization of Janus monolayers for advanced thermoelectric applications, and pave the way for promising advancements in sustainable energy harvesting.