Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Univ. of Sao Paulo, Sao Carlos (Brazil). Sao Carlos Institute of Chemistry
Using first-principles calculations, we study the diffusions of interstitial defects Cd, Cu, Te, and Cl in CdTe. We find that the diffusion behavior is strongly correlated with the electronic structure of the interstitial diffuser. For Cd and Cu, because the defect state is the non-degenerated slike state under Td symmetry, the diffusions are almost along the [111] directions between the tetrahedral sites, although the diffusion of Cu shows some deviation due to the s - d coupling. The diffusions of the neutral and charged Cd and Cu follow similar paths. However, for Te and Cl atoms, because the defect state is the degenerated p-like state under Td symmetry, large distortions occur. Therefore, the diffusion paths are very different from those of Cd and Cu interstitials, and depend strongly on the charge states of the interstitial atoms. For Te, we find that the distortion is mostly stabilized by the crystal-field splitting, but for Cl, the exchange splitting plays a more important role.
- Research Organization:
- Arizona State Univ., Tempe, AZ (United States)
- Sponsoring Organization:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- Grant/Contract Number:
- EE0006344; AC36-08GO28308; AC02-05CH11231
- OSTI ID:
- 1169659
- Alternate ID(s):
- OSTI ID: 1181506
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 15; ISSN 1098-0121
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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