Atomically Thin Interlayer Phase from First Principles Enables Defect-Free Incommensurate SnO2/CdTe Interface

Abhishek Sharan, Marco Nardone, Dmitry Krasikov, Nirpendra Singh, Stephan Lany

Research output: Contribution to journalArticlepeer-review

1 Scopus Citations


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.

Original languageAmerican English
Article number041411
Number of pages10
JournalApplied Physics Reviews
Issue number4
StatePublished - Dec 2022

Bibliographical note

Publisher Copyright:
© 2022 Author(s).

NREL Publication Number

  • NREL/JA-5K00-82673


  • CdTe
  • crystal structure prediction
  • device simulation
  • electronic structure
  • first principles calculation
  • interfaces


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