Berlin 2018 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 12: 2D Materials: Session II (joint session DS/CPP/HL)
DS 12.14: Vortrag
Dienstag, 13. März 2018, 13:00–13:15, H 2032
Manipulating the Mechanical Properties of Ti2C MXene: Effect of Substitutional Doping — •Poulami Chakraborty1, Tilak Das2, Dhani Nafday1, Lilia Boeri3, and Tanusri Saha-Dasgupta1 — 1Department of Condensed Matter Physics and Materials Science, S.N.Bose National Centre for Basic Sciences, JD Block, Sector-3, Salt Lake , Kolkata 700106, India — 2Department of Physical Sciences, Indian Institute of Science Education and Research-Kolkata, Mohanpur Campus, PO BCKV Campus Main Office, Nadia * 741252, West Bengal, India — 3Institute for Theoretical and Computational Physics, TU Graz, Petersgasse 16, 8010 Graz, Austria
Two-dimensional transition metal carbides/nitrides Mn+1Xn termed as MXenes have attracted immense interest as potential candidates for Li-ion battery anodes and as a hydrogen storage medium. Our work focuses on the specific case of Ti2C and Ti2CO2 under various tensile strain using density functional theory (DFT). We consider substitutional doping of B and V at Ti and C sites of Ti2C. We have studied substitutional doping with no surface termination as well as oxygen terminated Ti2C, i.e., Ti2CO2. In-plane stiffness, Young’s modulus, and critical strain calculations conclude that B doping is highly effective in improving the elastic properties. This trend is found to hold good even for B-doped and V-doped O terminated systems. However the O passivated compounds are found to have relatively higher critical strain values compared to their pristine counterparts. Thus B doped Ti2CO2 , Ti2(C0.5,B0.5 )O2, appears to be the best candidate among the studied systems, as compared to pure Ti2C.