Oxygen incorporation in Ti2AlC: Tuning of anisotropic conductivity
2010 (English)In: APPLIED PHYSICS LETTERS, ISSN 0003-6951, Vol. 97, no 7, 073103- p.Article in journal (Refereed) Published
The substitution of oxygen for carbon in Ti2AlC M((n+1))AX(n) (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.
Place, publisher, year, edition, pages
American Institute of Physics , 2010. Vol. 97, no 7, 073103- p.
ab initio calculations, aluminium compounds, elastic constants, electrical conductivity, Fermi level, semiconductor materials, shear modulus, titanium compounds, Youngs modulus
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-59271DOI: 10.1063/1.3472280ISI: 000281153600067OAI: oai:DiVA.org:liu-59271DiVA: diva2:350312
Johanna Rosén, Martin Dahlqvist, Sergey Simak, D R McKenzie and M M M Bilek, Oxygen incorporation in Ti2AlC: Tuning of anisotropic conductivity, 2010, APPLIED PHYSICS LETTERS, (97), 7, 073103.
Copyright: American Institute of Physics