Oxygen incorporation in Ti2AlC: Tuning of anisotropic conductivity

Rosen, J.; Dahlqvist, M.; Simak, S. I.; McKenzie, D. R.; Bilek, M. M. M.
August 2010
Applied Physics Letters;8/16/2010, Vol. 97 Issue 7, p073103
Academic Journal
The substitution of oxygen for carbon in Ti2AlC M(n+1)AXn (MAX) phase, forming Ti2AlC1-xOx, has recently been reported. In this paper we simulate the effect of oxygen incorporation on mechanical and electronic properties using ab initio calculations. While the mechanical properties are not sensitive to the change in composition, the electronic properties can be tuned by varying the oxygen concentration. As the concentration increases, the conduction changes from in plane, typical of MAX phases, to conduction also in the c-direction. The conduction along c passes from insulating to n-type and then finally to p-type. These findings reveal an anisotropic semiconducting material.


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