FIRST PRINCIPLES STUDY OF BORON SEGREGATION ON THE Si(111)(√3 x √3)R30° SURFACE

被引：2
|
作者：
Zavodinsky, V. G. [1 ]
Chukurov, E. N. [2 ]
Kuyanov, I. A. [2 ]
机构：
[1] Russian Acad Sci, Inst Mat Sci, Far Eastern Branch, Khabarovsk 680042, Russia
[2] Russian Acad Sci, Far Eastern Branch, Inst Automat & Control Proc, Vladivostok 690041, Russia
来源：
SURFACE REVIEW AND LETTERS | 2009年 / 16卷 / 02期
关键词：
Silicon; boron; surface; ab initio; dopants; segregation; DENSITY-FUNCTIONAL THEORY; POLY-ATOMIC SYSTEMS; ELECTRONIC-STRUCTURE; MOLECULAR-DYNAMICS; PSEUDOPOTENTIALS; STATES; SI;
D O I：
10.1142/S0218625X09012470
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：
Segregation of boron on Si(111)(root 3 x root 3)R30 degrees surface has been studied using the periodical calculations within the local density approximation. The obtained segregation energy (enthalpy) of about -1.9 eV is close to the published data of experimental studies and previous cluster semiempirical calculations. The influence of plane-wave basis set cutoff energy and the slab unit cell depth on the value of segregation energy has been investigated.
引用
收藏
页码：167 / 170
页数：4
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