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

@article{Souza2020StructuralTI,
  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},
  year={2020}
}
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… 

Figures from this paper

Structures, properties and applications of two-dimensional metal nitrides: from nitride MXene to other metal nitrides

The two-dimensional (2D) metal nitrides (MNs), including group IIA nitrides, group IIIA nitrides, nitride MXene and other transition metal nitrides (TMNs), exhibit unique electronic and magnetic

Oxidation of two-dimensional electrides: Structural transition and the formation of half-metallic channels protected by oxide layers

Based on first-principles calculations we performed a systematic study of the energetic stability, structural characterization, and electronic properties of the fully oxidized A 2 B electrenes, with

References

SHOWING 1-10 OF 103 REFERENCES

Engineering metal-spxy Dirac bands on the oxidized SiC surface.

The energetic and the electronic properties of 2D metal lattices embedded in the silica adlayer are characterized and it is shown that the characteristic band structures of those lattices are ruled by surface states induced by the metal-s orbitals coupled by the host-pxy states.

Decisive Role of Interlayer Ionic Couplings for the Electronic Properties of Two-Dimensional Layered Electrides

Two-dimensional (2D) layered electrides have attracted significant attention as a new class of 2D materials owing to the presence of unusual anionic electrons (AEs). The electride layers are more s...

Manipulating the Electronic and Magnetic Properties of Monolayer Electride Ca2N by Hydrogenation

The electride materials with free-electron gas have attracted intensive attention both experimentally and theoretically. Here, we demonstrate the effective modulation of the electronic and magnetic...

Bonding in 2D donor-acceptor heterostructures.

It is shown how quasi-bonds have tunable polarities and strengths, and that these bonds can be understood by drawing on familiar concepts from molecular orbital theory, and several useful properties of 2D donor-acceptor heterostructures are demonstrated.

From DFT to machine learning: recent approaches to materials science–a review

This review follows a logical sequence starting from density functional theory as the representative instance of electronic structure methods, to the subsequent high-throughput approach, used to generate large amounts of data.

High-throughput functionalization of single-layer electride Ca2N

As a two-dimensional (2D) electride, single-layer Ca2N is vastly reactive because of its additional electron yet to be passivated. Selecting functionalization species that passivate single-layer Ca2N

Materials Data on CaO (SG:225) by Materials Project

Materials Data on Ca2N (SG:166) by Materials Project

...