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Crystallographic and electronic properties of AlCrN films that absorb visible light

机译:吸收可见光的AlCrN薄膜的晶体学和电子性质

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摘要

We investigate the crystallographic and electronic properties of wurtzite Cr-doped AlN (AlCrN) films (Cr ≤12.0%) that absorb visible light. We confirmed that the films consist of wurtzite columnar single crystals that are densely packed, c-axis oriented, and exhibit a random rotation along the a-axis in plane by using transmission electron microscopy. The oxidation state of Cr was found to be 3+ using Cr K-edge X-ray absorption near edge structure, which implies that Cr can be a substitute for Al3+ in AlN. The first nearest neighbor distances estimated using Cr K-edge extended X-ray absorption fine structure (EXAFS) were found to be nearly isotropic for incident light with electric fields that are parallel and perpendicular to the plane. The results of ab initio lattice relaxation calculations for the model of wurtzite Al1-xCrxN supercell where Cr replaces Al support the EXAFS results. The calculations for the model showed that additional energy bands are formed in the band gap of AlN, in which the Fermi energy (EF) is present. As expected from the calculation results, the electrical conductivity increases with increase in the Cr concentration, implying that the density of states at EF increases monotonically. From these results, we can conclude that AlCrN films are an intermediate band material with respect to their crystallographic and electric properties.
机译:我们研究了吸收可见光的纤锌矿型Cr掺杂AlN(AlCrN)薄膜(Cr≤12.0%)的晶体学和电子性能。我们通过透射电子显微镜证实了这些薄膜由纤锌矿柱状单晶组成,该单晶密集堆积,c轴取向,并沿a轴在平面内显示随机旋转。利用Cr K-边缘X射线吸收法在边缘结构附近发现Cr的氧化态为3+,这表明Cr可以替代AlN中的Al 3 + 。发现使用Cr K边缘扩展X射线吸收精细结构(EXAFS)估算的第一近邻距离对于电场平行且垂直于平面的入射光几乎各向同性。纤锌矿型Al1-xCrxN超级电池(其中Cr替代Al的模型)的从头算晶格弛豫计算结果支持EXAFS结果。该模型的计算表明,在存在费米能(EF)的AlN的带隙中形成了附加的能带。从计算结果可以预期,电导率随Cr浓度的增加而增加,这意味着EF处的态密度单调增加。从这些结果,我们可以得出结论,就其晶体学和电学性质而言,AlCrN膜是一种中间带材料。

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