Phosphorus Diffusion Mechanisms and Deep Incorporation in Polycrystalline and Single-Crystalline CdTe
A key challenge in cadmium telluride (CdTe) semiconductors is obtaining stable and high hole density. Group I elements substituting Cd can form ideal acceptors but easily self-compensate and diffuse quickly. For example, CdTe photovoltaics have relied on copper as a dopant, but copper creates stability problems and hole density that has not exceeded 1015 cm-3. If hole density can be increased beyond 10^16 cm-3, CdTe solar technology can exceed multicrystalline silicon and provide levelized costs of electricity below conventional energy sources. Group V elements substituting Te offer a solution, but are very difficult to incorporate. Using time-of-flight secondary-ion mass spectrometry, we examine bulk and grain boundary (GB) diffusion of phosphorous (P) in CdTe in Cd-rich conditions. We find that in addition to slow bulk diffusion and fast GB diffusion, there is a fast bulk diffusion component that enables deep P incorporation in CdTe. Detailed first-principles calculations indicate the slow bulk diffusion component is caused by substitutional P diffusion through the Te sublattice, whereas the fast bulk diffusion component is caused by P diffusing through interstitial lattice sites following the combination of a kick-out step and two rotation steps. The latter is limited in magnitude by high formation energy, but is sufficient to manipulate P incorporation. In addition to an increased physical understanding, this result opens up new experimental possibilities for Group V doping in CdTe materials.
- Research Organization:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Organization:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- DOE Contract Number:
- AC36-08GO28308
- OSTI ID:
- 1273065
- Report Number(s):
- NREL/JA-5K00-65666
- Journal Information:
- Physical Review Applied, Vol. 5, Issue 5; ISSN 2331-7019
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
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