Formation of electron traps in amorphous silica

Camellone  MF; Reiner  JC; Sennhauser  USchlapbach  L

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Formation of electron traps in amorphous silica

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The capture of an electron by a silicon atom in a defect-free bulk of amorphous silica (a-SiO2) has been investigated. Ab initio constrained dynamics has been applied to evaluate the energy barrier. The computed energy barrier involved in the mechanism was found to be 0.23 eV. The electron trapping is accompanied by a strong local distortion of the tetrahedron of Si and O involved in the process. Hydrogen, which is an electronically active impurity of silicon dioxide, bonds to the oxygen of the Si-O silica bond on which the electron is localized. Upon restoring the neutrality of the system a paramagnetic configuration is found. The eigenvalues of the hyperfine tensor have been evaluated.

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来源
《Physical review, B. Condensed matter and materials physics》 |2007年第12期|125205-1-125205-6-0|共6页
作者
Camellone MF; Reiner JC; Sennhauser USchlapbach L;
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作者单位

EMPA, Swiss Fed Labs Mat Testing & Res, Elect Metrol Lab, CH-8600 Dubendorf, Switzerland;

Swiss Fed Inst Technol, Dept Phys, ETH, CH-8093 Zurich, Switzerland;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
DENSITY-FUNCTIONAL THEORY; MOLECULAR-DYNAMICS; ATOMS; SIO2; 1ST-PRINCIPLES; DEGRADATION; CENTERS; SOLIDS; STATES; FILMS;

Formation of electron traps in amorphous silica

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