Theoretical investigation of the stability of defect complexes in silicon

被引：2

作者：

Abgaryan, Karine ^{[1
]}

Mutigullin, Ilya ^{[1
]}

机构：

[1] RAS, Dorodnicyn Comp Ctr, Vavilov St 40, Moscow 119333, Russia

来源：

PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 13 NO 4 | 2016年 / 13卷 / 04期

基金：

俄罗斯科学基金会;

关键词：

multi-scale modelling; molecular dynamics; first principles calculations; point defect clusters; semiconductors; defects in crystals; POINT-DEFECTS; IRRADIATION; HREM; SI;

D O I：

10.1002/pssc.201510220

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

In this work theoretical investigation of the stability of various defect complexes including vacancies, self-interstitials and their clusters was performed by means of ab initio as well as molecular dynamic calculations. Meta-stable defect configurations similar to those observed earlier experimentally were found. Also the software for the molecular dynamic calculations and for the visualization of calculation results was developed. The results of the first-principles calculations were used for the parametrical fitting of Tersoff potential of silicon. Obtained potential was used to perform molecular dynamic calculations of the various configurations of defects in silicon. This approach allowed us to study the dynamics of the atomic system over time and temperature range. (C) 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：156 / 158

页数：3

共 17 条

[1]

[Абгарян Каринэ Карленовна Abgaryan K.K.], 2015, [Известия высших учебных заведений. Материалы электронной техники, Izvestiya vysshikh uchebnykh zavedenii. Materialy elektronnoi tekhniki], V18, P37, DOI 10.17073/1609-3577-2015-1-37-42

[2] Optimization methods as applied to parametric identification of interatomic potentials [J].

Abgaryan, K. K. ;

Posypkin, M. A. .

COMPUTATIONAL MATHEMATICS AND MATHEMATICAL PHYSICS, 2014, 54 (12) :1929-1935

[3] POINT-DEFECTS AND DOPANT DIFFUSION IN SILICON [J].

FAHEY, PM ;

GRIFFIN, PB ;

PLUMMER, JD .

REVIEWS OF MODERN PHYSICS, 1989, 61 (02) :289-384

[4] In situ HREM irradiation study of point-defect clustering in MBE-grown strained Si1-xGex/(001)Si structures [J].

Fedina, L ;

Lebedev, OI ;

Van Tendeloo, G ;

Van Landuyt, J ;

Mironov, OA ;

Parker, EHC .

PHYSICAL REVIEW B, 2000, 61 (15) :10336-10345

[5]

Fedina L, 1999, PHYS STATUS SOLIDI A, V171, P147, DOI 10.1002/(SICI)1521-396X(199901)171:1<147::AID-PSSA147>3.0.CO

[6]

2-U

[7]

Fedina LI, 2005, SPRINGER PROC PHYS, V107, P359

[8]

Fedina LI, 2010, OPTOELECTRON INSTRUM, V46, P301, DOI 10.3103/S8756699010040011

[9]

Frenkel D., 2002, UNDERSTANDING MOL SI, P658

[10]

Haile J.M., 1992, MOL DYNAMICS SIMULAT, P505

← 1 2 →