Table 1 Lattice parameters of Ca2N and Sr2N thin films with thicknesses from 1-ML to 5-ML.

From: Electronic, Dielectric and Plasmonic Properties of Two-Dimensional Electride Materials X2N (X=Ca, Sr): A First-Principles Study

No. of Layers

a (Å)

t (Å)

L1 (Å)

L2 (Å)

L3 (Å)

G12 (Å)

G23 (Å)

Ca2N

 1

3.562

2.516

2.516

    

 2

3.562

8.608

2.509

  

3.598

 

 3

3.552

14.957

2.514

2.504

 

3.712

 

 4

3.550

20.099

2.516

2.507

 

3.721

3.793

 5

3.555

26.419

2.513

2.505

2.508

3.703

3.823

Sr2N

 1

3.778

2.761

2.761

    

 2

3.775

9.427

2.757

  

3.913

 

 3

3.770

16.260

2.760

2.748

 

3.983

 

 4

3.765

21.821

2.764

2.754

 

4.016

4.068

 5

3.768

28.562

2.758

2.751

2.753

3.989

4.061

  1. Here a is the in-plane lattice constant, t is the thickness of the film (vertical distance between the top and bottom atomic layers), L(1, 2, 3) refer to the thicknesses of the [X2N]+ layers, L1 is for the outermost layer(s), L2 is for the next outermost layer(s) and so on (see Fig. 1) and Gij refers to the thickness of the interlayer gap region between Layer i and Layer j.
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