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- W4280495066 abstract "The electronic and thermoelectric properties of two-dimensional Yttrium carbide MXenes (Y 2 CT 2 , T = F, Br, OH, H), Y 2 CClH and Y 2 CFH are studied by first-principle calculations within the density functional theory and Boltzmann theory respectively. The results of the electronic structure revealed that the MXenes possess energy gaps (0.47 − 1.17 e V ) making them semiconductors. At the temperatures T = 100 K and 400 K, the MXenes attain high and moderate figures of merit and Seebeck coefficients near the band edges with Y 2 CH 2 having the largest value of Z T = 0.97 , which can be compared to 10% Carnot cycle efficiency. Generally, the MXenes support chemical stability owing to the negative values of the formation energies which may indicate the feasibility of fabricating them experimentally. Our results indicate that the Yttrium carbide-based MXenes are potential thermoelectric materials at low and moderate temperatures. • We obtained semiconducting properties for 2D Yttrium carbide based MXenes materials. • We found potential thermoelectric material application for 2D Yttrium carbide based MXenes at low and moderate temperatures. • The thermoelectric properties for Y2CH2 were found to be higher than some similar MXenes systems and previously reported 2D materials. • We found negative formation energy for the studied MXenes which may indicate thermodynamical stability." @default.
- W4280495066 created "2022-05-22" @default.
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- W4280495066 date "2022-08-01" @default.
- W4280495066 modified "2023-09-29" @default.
- W4280495066 title "Energy band gaps and novel thermoelectric properties of two-dimensional functionalized Yttrium carbides (MXenes)" @default.
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- W4280495066 doi "https://doi.org/10.1016/j.physb.2022.413922" @default.
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