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堆叠二维碳化钛中的各向异性电子传导

Anisotropic electronic conduction in stacked two-dimensional titanium carbide.

作者信息

Hu Tao, Zhang Hui, Wang Jiemin, Li Zhaojin, Hu Minmin, Tan Jun, Hou Pengxiang, Li Feng, Wang Xiaohui

机构信息

Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016, China.

University of Chinese Academy of Sciences, Beijing 100049, China.

出版信息

Sci Rep. 2015 Nov 9;5:16329. doi: 10.1038/srep16329.

Abstract

Stacked two-dimensional titanium carbide is an emerging conductive material for electrochemical energy storage which requires an understanding of the intrinsic electronic conduction. Here we report the electronic conduction properties of stacked Ti3C2T2 (T = OH, O, F) with two distinct stacking sequences (Bernal and simple hexagonal). On the basis of first-principles calculations and energy band theory analysis, both stacking sequences give rise to metallic conduction with Ti 3d electrons contributing most to the conduction. The conduction is also significantly anisotropic due to the fact that the effective masses of carriers including electrons and holes are remarkably direction-dependent. Such an anisotropic electronic conduction is evidenced by the I-V curves of an individual Ti3C2T2 particulate, which demonstrates that the in-plane electrical conduction is at least one order of magnitude higher than that vertical to the basal plane.

摘要

堆叠二维碳化钛是一种新兴的用于电化学储能的导电材料,这需要了解其本征电子传导。在此,我们报告了具有两种不同堆叠顺序(伯纳尔堆叠和简单六方堆叠)的堆叠Ti3C2T2(T = OH、O、F)的电子传导特性。基于第一性原理计算和能带理论分析,两种堆叠顺序均产生金属传导,其中Ti 3d电子对传导贡献最大。由于包括电子和空穴在内的载流子的有效质量显著依赖于方向,传导也具有显著的各向异性。单个Ti3C2T2颗粒的I-V曲线证明了这种各向异性电子传导,该曲线表明面内电导率比垂直于基面的电导率至少高一个数量级。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ddf0/4637832/68fe270b1182/srep16329-f1.jpg

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