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First principles study of two-dimensional early transition metal carbides


Recently, we reported on the facile synthesis of a number of two-dimensional early transition metal carbides and nitrides, derived from the MAX phases, that we labeled MXenes. Herein, we report on the electronic and elastic properties—investigated by first principles calculations utilizing the generalized gradient approximation within the density functional theory—of the following two-dimensional transition metal carbides: Ti2C, Ti3C2, Ti4C3, V2C, Cr2C, Zr2C, Hf2C, and Ta2C, Ta3C2, and Ta4C3. Similar to the MAX phases, the MXenes are found to be metallic and possess high elastic moduli when stretched along the basal planes.

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This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the US Department of Energy under Contract No. DE-AC02-05CH11231, Subcontract 6951370 under the Batteries for Advanced Transportation Technologies (BATT) Program. This work was also supported by the Commonwealth of Pennsylvania’ s Ben Franklin Technology Development Authority through the Ben Franklin Technology Partners of Southeastern Pennsylvania.

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Correspondence to Yury Gogotsi.

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Kurtoglu, M., Naguib, M., Gogotsi, Y. et al. First principles study of two-dimensional early transition metal carbides. MRS Communications 2, 133–137 (2012).

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