氧气
热传导
各向异性
材料科学
电导率
从头算量子化学方法
电阻率和电导率
相(物质)
从头算
碳纤维
凝聚态物理
化学物理
热力学
化学
物理化学
复合材料
分子
电气工程
物理
工程类
复合数
有机化学
量子力学
作者
Johanna Rosén,Martin Dahlqvist,S. I. Simak,David R. McKenzie,M.M.M. Bilek
摘要
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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