Defect-Enhanced Charge Transfer by Ion-Solid Interactions in SiC using Large-Scale Ab Initio Molecular Dynamics Simulations

被引:78
作者
Gao, Fei [1 ]
Xiao, Haiyan [2 ]
Zu, Xiaotao [2 ]
Posselt, Matthias [3 ]
Weber, William J. [1 ]
机构
[1] Pacific NW Natl Lab, Richland, WA 99352 USA
[2] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China
[3] Forschungszentrum Dresden Rossendorf, Inst Ion Beam Phys & Mat Res, D-01314 Dresden, Germany
关键词
DISPLACEMENT THRESHOLD ENERGIES; RADIATION; SILICON; DAMAGE;
D O I
10.1103/PhysRevLett.103.027405
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Large-scale ab initio molecular dynamics simulations of ion-solid interactions in SiC reveal that significant charge transfer occurs between atoms, and defects can enhance charge transfer to surrounding atoms. The results demonstrate that charge transfer to and from recoiling atoms can alter the energy barriers and dynamics for stable defect formation. The present simulations illustrate in detail the dynamic processes for charged defect formation. The averaged values of displacement threshold energies along four main crystallographic directions are smaller than those determined by empirical potentials due to charge-transfer effects on recoil atoms.
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页数:4
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