期刊
PHYSICAL REVIEW B
卷 88, 期 22, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.224102
关键词
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资金
- National Council for Scientific and Technological Development (CNPq) [141111/2011-9]
- Sao Paulo Research Foundation (FAPESP) [2012/50738-3, 2012/14617-7]
A source of uncertainty in the state of the art calculations of defect levels is the inaccurate prediction of band-gap energies. Several approaches were developed to surpass this problem. However, another source of uncertainty remains: the small number of clustered atoms imposed by the computational restrictions. In this work, the LDA-1/2 method is explored in an attempt to overcome both problems with a small computational cost. We considered the self-interstitial defects in silicon as a benchmark for calculating defect states and charge-transition levels of point defects in semiconductors. We found neutral formation energies, including reaction barriers, of 4.65, 4.49, and 4.87 eV, for hexagonal, split < 110 > and C-3v configurations, respectively, in good agreement with most experimental results.
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