A molecular dynamics study of interstitial boron in diamond

被引:12
作者
Hu, XJ [1 ]
Dai, YB [1 ]
Li, RB [1 ]
Shen, HS [1 ]
He, XC [1 ]
机构
[1] Shanghai Jiao Tong Univ, State Key Lab MMCMs, Shanghai 200030, Peoples R China
基金
中国国家自然科学基金;
关键词
diamond; interstitial boron; molecular dynamics;
D O I
10.1016/S0921-4526(02)01699-X
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The stable configuration of an interstitial boron atom in diamond has been investigated by molecular dynamics simulation. The Tersoff potential is used to model the boron-carbon binary system. The results show that the interstitial boron, with its initial location at the tetrahedral or hexagonal center, intends to substitute for the carbon atom in the lattice, and it preferably forms a <0 0 1> split interstitial configuration. The total energy of the system with a stable substitutional-B-self-interstitial (B-s-C-i) complex is 0.14 eV higher than that of the system with the boron <0 0 1> split interstitial. It is concluded that the stable structure for an interstitial boron atom in diamond is the <0 0 1> split interstitial configuration, while neither the tetrahedral nor the hexagonal interstitial structure is stable. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:39 / 42
页数:4
相关论文
共 23 条
[1]   Atomic-scale characterization of boron diffusion in silicon [J].
Alippi, P ;
Colombo, L ;
Ruggerone, P ;
Sieck, A ;
Seifert, G ;
Frauenheim, T .
PHYSICAL REVIEW B, 2001, 64 (07) :752071-752074
[2]   Energetics and diffusivity of atomic boron in silicon by density-functional-based tight-binding simulations [J].
Alippi, P ;
Colombo, L ;
Ruggerone, P .
COMPUTATIONAL MATERIALS SCIENCE, 2001, 22 (1-2) :44-48
[3]  
Allen M. P., 1987, Computer Simulation of Liquids
[4]   AB-INITIO INVESTIGATION OF THE NATIVE DEFECTS IN DIAMOND AND SELF-DIFFUSION [J].
BREUER, SJ ;
BRIDDON, PR .
PHYSICAL REVIEW B, 1995, 51 (11) :6984-6994
[5]   AB-INITIO STUDY OF SUBSTITUTIONAL BORON AND THE BORON-HYDROGEN COMPLEX IN DIAMOND [J].
BREUER, SJ ;
BRIDDON, PR .
PHYSICAL REVIEW B, 1994, 49 (15) :10332-10336
[6]   A first principles study of interstitial Si in diamond [J].
Goss, JP ;
Jones, R ;
Breuer, SJ ;
Briddon, PR ;
Oberg, S .
DEFECTS IN SEMICONDUCTORS - ICDS-19, PTS 1-3, 1997, 258-2 :781-786
[7]  
Goss JP, 2001, PHYS STATUS SOLIDI A, V186, P215, DOI 10.1002/1521-396X(200108)186:2<215::AID-PSSA215>3.0.CO
[8]  
2-Y
[9]   First-principles calculations of interstitial boron in silicon [J].
Hakala, M ;
Puska, MJ ;
Nieminen, RM .
PHYSICAL REVIEW B, 2000, 61 (12) :8155-8161
[10]   Identification of the neutral carbon [100]-split interstitial in diamond [J].
Hunt, DC ;
Twitchen, DJ ;
Newton, ME ;
Baker, JM ;
Anthony, TR ;
Banholzer, WF ;
Vagarali, SS .
PHYSICAL REVIEW B, 2000, 61 (06) :3863-3876