Threshold defect production in silicon determined by density functional theory molecular dynamics simulations

被引：143

作者：

Holmstrom, E. ^{[1
]}

Kuronen, A.

Nordlund, K.

机构：

[1] Univ Helsinki, Dept Phys, FIN-00014 Helsinki, Finland

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.78.045202

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We studied threshold displacement energies for creating stable Frenkel pairs in silicon using density functional theory molecular dynamics simulations. The average threshold energy over all lattice directions was found to be 36 +/- 2(ST AT)+/- 2(SY ST) eV, and thresholds in the directions < 100 > and < 111 > were found to be 20 +/- 2(SY ST) eV and 12.5 +/- 1.5(SY ST) eV, respectively. Moreover, we found that in most studied lattice directions, a bond defect complex is formed with a lower threshold than a Frenkel pair. The average threshold energy for producing either a bond defect or a Frenkel pair was found to be 24 +/- 1(ST AT)+/- 2(SY ST) eV.

引用

页数：6

共 50 条

[31]

MILLER LA, 1991, MATER RES SOC SYMP P, V209, P171

[32] DISPLACEMENT-THRESHOLD ENERGIES IN SI CALCULATED BY MOLECULAR-DYNAMICS [J].

MILLER, LA ;

BRICE, DK ;

PRINJA, AK ;

PICRAUX, ST .

PHYSICAL REVIEW B, 1994, 49 (24) :16953-16964

[33] Molecular dynamics simulations of threshold displacement energies in Fe [J].

Nordlund, K. ;

Wallenius, J. ;

Malerba, L. .

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2006, 246 (02) :322-332

[34]

Nordlund K., 1995, Computational Materials Science, V3, P448, DOI 10.1016/0927-0256(94)00085-Q

[35] Defect production in collision cascades in elemental semiconductors and fcc metals [J].

Nordlund, K ;

Ghaly, M ;

Averback, RS ;

Caturla, M ;

de la Rubia, TD ;

Tarus, J .

PHYSICAL REVIEW B, 1998, 57 (13) :7556-7570

[36]

Nordlund K., 2006, PARCAS COMPUTER CODE

[37] Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon [J].

Puska, MJ ;

Poykko, S ;

Pesola, M ;

Nieminen, RM .

PHYSICAL REVIEW B, 1998, 58 (03) :1318-1325

[38] 1ST-PRINCIPLES STUDY OF THE ATOMIC RECONSTRUCTIONS AND ENERGIES OF GA-STABILIZED AND AS-STABILIZED GAAS(100) SURFACES [J].

QIAN, GX ;

MARTIN, RM ;

CHADI, DJ .

PHYSICAL REVIEW B, 1988, 38 (11) :7649-7663

[39] SLOWING-DOWN TIME OF ENERGETIC ATOMS IN SOLIDS [J].

ROBINSON, MT .

PHYSICAL REVIEW B, 1989, 40 (16) :10717-10726

[40] Mechanism of boron diffusion in silicon:: An ab initio and kinetic Monte Carlo study [J].

Sadigh, B ;

Lenosky, TJ ;

Theiss, SK ;

Caturla, MJ ;

de la Rubia, TD ;

Foad, MA .

PHYSICAL REVIEW LETTERS, 1999, 83 (21) :4341-4344

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