Journal
APPLIED PHYSICS REVIEWS
Volume 9, Issue 4, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0104008
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Funding
- U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy (EERE), under the Solar Energy Technologies Office Award [34350]
- National Renewable Energy Laboratory (NREL) [DE-AC36-08GO28308]
- DOE-EERE
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This study adopts a novel method to predict the geometric structure of SnO2/CdTe heterojunction interfaces and discovers a unique CdCl2 interlayer that eliminates defect-states in the interface bandgap. By implementing the predicted interface electronic structure, the study demonstrates the theoretical feasibility of bufferless oxide-CdTe heterojunction solar cells approaching the Shockley-Queisser limit.
Advancing optoelectronic and emerging technologies increasingly requires control and design of interfaces between dissimilar materials. However, incommensurate interfaces are notoriously defective and rarely benefit from first-principles predictions, because no explicit atomic-structure models exist. Here, we adopt a bulk crystal structure prediction method to the interface geometry and apply it to SnO2/CdTe heterojunctions without and with the addition of CdCl2, a ubiquitous and beneficial, but abstruse processing step in CdTe photovoltaics. Whereas the direct SnO2/CdTe interface is highly defective, we discover a unique two-dimensional CdCl2 interphase, unrelated to the respective bulk structure. It facilitates a seamless transition from the rutile to zincblende lattices and removes defect-states from the interface bandgap. Implementing the predicted interface electronic structure in device simulations, we demonstrate the theoretical feasibility of bufferless oxide-CdTe heterojunction solar cells approaching the Shockley-Queisser limit. Our results highlight the broader potential of designing atomically thin interlayers to enable defect-free incommensurate interfaces. C2022 Author(s)
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