Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe
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.
- Authors:
-
[1]
; [1]
; [2]
; [1]
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Univ. of Sao Paulo, Sao Carlos (Brazil). Sao Carlos Institute of Chemistry
- Publication Date:
- Grant/Contract Number:
- EE0006344; AC36-08GO28308; AC02-05CH11231
- Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 90; Journal Issue: 15; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Research Org:
- Arizona State Univ., Tempe, AZ (United States)
- Sponsoring Org:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
- OSTI Identifier:
- 1169659
- Alternate Identifier(s):
- OSTI ID: 1181506
- Free Publicly Accessible Full Text
-
Accepted Manuscript (DOE)
- Publisher's Version of Record
- https://doi.org/10.1103/PhysRevB.90.155208