Electronic structure and chemical bond of Ti3SiC2 and adding Al element

被引：0

作者：

Min X. ^{[1
,2
]}

Lu N. ^{[1
]}

Mei B. ^{[2
]}

机构：

[1] Department of Applied Chemistry, Wuhan University of Technology

[2] State Key laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology

来源：

Journal Wuhan University of Technology, Materials Science Edition | 2006年 / 21卷 / 02期

基金：

中国国家自然科学基金;

关键词：

Chemical bond; Doping of Al; Electronic structure; Ti[!sub]3[!/sub]SiC[!sub]2[!/sub;

D O I：

10.1007/BF02840831

中图分类号：

学科分类号：

摘要：

The relation among electronic structure, chemical bond and property of Ti3SiC2 and Al-doped was studied by density junction and discrete variation (DFT-DVM) method. When Al element is added into Ti3SiC2, there is a less difference of ionic bond, which does not play a leading role to influent the properties. After adding Al, the covalent bond of Al and the near Ti becomes somewhat weaker, but the covalent bond of Al and the Si in the same layer is obviously stronger than that of Si and Si before adding. Therefore, in preparation of Ti3SiC2, adding a proper quantity of Al can promote the formation of Ti3SiC2. The density of state shows that there is a mixed conductor character in both of Ti3SiC2 and adding Al element. Ti2SiC2 is with more tendencies to form a semiconductor. The total density of state near Fermi lever after adding Al is larger than that before adding, so the electric conductivity may increase after adding Al.

引用

页码：21 / 24

页数：3

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