Berlin 2018 – scientific programme

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DS: Fachverband Dünne Schichten

DS 17: Poster Session I

DS 17.43a: Poster

Tuesday, March 13, 2018, 18:15–20:15, Poster B

Electronic and vibrational properties of 3D MAX phases and 2D MXenes: from experiments to first-principles modelling — •A. Champagne, L. Shi, T. Ouisse, B. Hackens, F. Bourdarot, P. Bourges, P. Piekarz, D. Pinek, I. Gélard, and J.-C. Charlier — Institute of Condensed Matter and Nanoscience (IMCN), Université catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium

MAX phases are layered 3D solids composed of 2D sheets of MX separated by A layers [1]. They exhibit a general formula Mn+1AXn where M represents an early transition metal, A represents a group A element, X is either C or N and n varies from 1 to 3. By now it is well-established that the MAX phases combine some of the best properties of ceramics and metals.

In 2011, the removal of Al layers from the 3D MAX phase by hydrofluoric acid treatment and sonication was demonstrated [2], resulting in a 2D system called MXene. Today more than 20 separate MXenes have been successfully synthesized and both structure and physical properties of many more have been theoretically predicted [3]. Thanks to their versatile chemistry and the control of their surface terminations, MXenes properties are tunable making them promising 2D materials for applications ranging from energy storage devices to transparent conductive electrodes.

After an introduction about these materials and their potential applications, we will describe a first-principles DFT study on structural, electronic and vibrational properties of Cr2AlC [4] and V2AlC mono-crystalline MAX phases, and of their 2D corresponding MXene systems [5]. We will also compare our results with experimental data.

[1] M.W. Barsoum, Prog. Solid State Chem. 28, 201 (2000).

[2] M. Naguib, M. Kurtoglu, V. Presser, J. Lu, J. Niu, M. Heon, M. Hultman, Y. Gogotsi, M.W. Barsoum, Adv. Mater. 23, 4248 (2011).

[3] M. Naguib, O. Mashtalir, J. Carle, V. Presser, J. Lu, L. Hultman, Y. Gogotsi, M.W. Barsoum, ACS Nano 6, 1322 (2012).

[4] A. Champagne, F. Bourdarot, P. Bourges, P. Piekarz, D. Pinek, I. Gélard, J.-C. Charlier, T. Ouisse, submitted for publication in Mater. Res. Lett. (2018).

[5] A. Champagne, L. Shi, T. Ouisse, B. Hackens, J.-C. Charlier, submitted for publication in Phys. Rev. B (2018).