Study of the TiSi interface formed by Ti deposition on a clean Si (100) surface A periodic DFT study

被引：4
作者：
Anez, Rafael [1 ]
San-Miguel, Miguel A. [2 ]
Fdez Sanz, Javier [2 ]
机构：
[1] Inst Venezolano Invest Cient, Ctr Quim, Lab Quim Computac, Caracas, Venezuela
[2] Univ Seville, Dept Quim Fis, Fac Quim, E-41012 Seville, Spain
来源：
SURFACE SCIENCE | 2012年 / 606卷 / 7-8期
关键词：
Ti deposition; TiSi interface; Si(100); TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; MOLECULAR-DYNAMICS; ROOM-TEMPERATURE; SI(100) SURFACE; ADSORPTION; SI(001); SPECTROSCOPY; SILICIDE; GROWTH;
D O I：
10.1016/j.susc.2012.01.006
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A periodic Density Functional Theory (DFT) study using Generalized Gradient Approximation (GGA) of the Ti deposition on a clean Si (100) surface was carried out. The results indicate that Ti adsorbs preferentially on two Si dimers forming polar covalent bonds with four Si atoms. The analysis of the Density of states (DOS) indicates that Ti 3d orbitals hybridize with the surface orbitals near the Fermi level and each Ti atom transfers one electron to the surface even at concentration of 6.8 x 10(14) Ti atom cm(-2). At this concentration, a quite stable TiSi monolayer is formed and subsequent additions of Ti atoms would initiate metallic Ti growth on the TiSi interface. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：754 / 761
页数：8
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