Mechanism of Na accumulation at extended defects in Si from first-principles

Park, Ji -Sang; Chan, Maria K. Y.

doi:10.1063/1.5003385

Title: Mechanism of Na accumulation at extended defects in Si from first-principles

Journal Article · Wed Jan 10 00:00:00 EST 2018 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5003385· OSTI ID:1461433

Park, Ji -Sang ^[1]; Chan, Maria K. Y. ^[1]

Argonne National Lab. (ANL), Lemont, IL (United States)

Sodium (Na) impurities in silicon solar cells are considered to play an important role in potential-induced degradation (PID), a significant cause of solar cell degradation and failure. Shorting due to Na accumulation at extended defects has been suggested as a culprit for PID. However, it is not clear how the extended defects are decorated by Na impurities. Using first-principles density functional theory calculations, we find that Na impurities segregate from the bulk into extended defects such as intrinsic stacking faults and Sigma 3 (111) grain boundaries. The energy barrier required for Na to escape from the extended defects is substantial and similar to the sum of the barrier energy in bulk Si (1.1-1.2 eV) and the segregation energy to the stacking fault (~0.7 eV). Surprisingly, the migration barrier for Na diffusion within the extended defects is even higher than the energy barrier for escaping. Furthermore, the results suggest that the extended defects likely accumulate Na as the impurities segregate to the defects from the bulk, rather than because of migration through the extended defects. Published by AIP Publishing.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: Argonne National Laboratory, Center for Nanoscale Materials; Argonne National Laboratory, Laboratory Directed Research and Development (LDRD); USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1461433

Alternate ID(s):: OSTI ID: 1416457

Journal Information:: Journal of Applied Physics, Vol. 123, Issue 16; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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