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- W3154267617 abstract "Using first-principles calculations, we studied the electronic, structural and thermoelectric properties of two-dimensional (2D) MXenes [Formula: see text] ([Formula: see text] = Ti, Zr and Hf, [Formula: see text], 2 and 3). The calculations are carried out within the generalized gradient approximation (GGA). We have calculated the Boltzmann transport equation for finding the thermoelectric properties such as power factor, Seebeck coefficient and electrical conductivity. For [Formula: see text], these materials behave as semiconductors having an indirect bandgap nature. In contrast, for [Formula: see text] these materials show metallic behavior. Out of these MXenes, we found that Ti 2 CO 2 has a high Seebeck coefficient value, whereas the electrical conductivity of Ti 4 C 3 O 2 is exceptionally high. While among all these compounds, Ti 2 CO 2 and Hf 4 C 3 O 2 have a high power factor in the 300–1200-K temperature range." @default.
- W3154267617 created "2021-04-26" @default.
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- W3154267617 date "2021-04-15" @default.
- W3154267617 modified "2023-09-24" @default.
- W3154267617 title "Comparative study of functionalized MXenes Mn+1CnO2 (M = Ti, Zr and Hf, n = 1, 2 and 3): A proposal for renewable energy applications" @default.
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- W3154267617 doi "https://doi.org/10.1142/s0217984921502900" @default.
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