Structural Transition in Oxidized Ca2N Electrenes: CaO/CaN 2D Heterostructures

  title={Structural Transition in Oxidized Ca2N Electrenes: CaO/CaN 2D Heterostructures},
  author={P. H. Souza and Jos{\'e} Eduardo Padilha and Roberto H. Miwa},
  journal={The Journal of Physical Chemistry C},
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized monolayer (ML) and bilayer (BL) systems can be viewed as CaO/CaN and CaO/(CaN)$_2$/CaO two dimensional (2D) heterostructures. In both systems, we found nearly free electron (NFE) states lying near the vacuum level, and the spatial projection reveals that they are… 

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