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Electronic structure and optical properties of (BeTe)n/(ZnSe)m superlattices Cover

Electronic structure and optical properties of (BeTe)n/(ZnSe)m superlattices

Materials Science-Poland
Volume 34 (2016): Issue 1 (March 2016)
By:
Open Access
|Apr 2016

Figures & Tables

Fig. 1

Band structure along the symmetry lines of the Brillouin zone for (BeTe)n/(ZnSe)m superlattices at direct band gap.
Band structure along the symmetry lines of the Brillouin zone for (BeTe)n/(ZnSe)m superlattices at direct band gap.

Fig. 2

Band structure along the symmetry lines of the Brillouin zone for (BeTe)n/(ZnSe)m superlattices at indirect band gap.
Band structure along the symmetry lines of the Brillouin zone for (BeTe)n/(ZnSe)m superlattices at indirect band gap.

Fig. 3

Total and partial density of states (DOS) for BeTe and ZnSe compounds.
Total and partial density of states (DOS) for BeTe and ZnSe compounds.

Fig. 4

Total and partial density of states (DOS) for (BeTe)n/(ZnSe)msuperlattices with n = m = 1, 3 and n ≠ m (1, 3).
Total and partial density of states (DOS) for (BeTe)n/(ZnSe)msuperlattices with n = m = 1, 3 and n ≠ m (1, 3).

Fig. 5

Calculated dielectric functions (real and imaginary) for (BeTe)n/(ZnSe)n superlattices at direct band gap.
Calculated dielectric functions (real and imaginary) for (BeTe)n/(ZnSe)n superlattices at direct band gap.

Fig. 6

Calculated refractive index n(w) for (BeTe)n/(ZnSe)n superlattices at direct band gap.
Calculated refractive index n(w) for (BeTe)n/(ZnSe)n superlattices at direct band gap.

Fig. 7

Calculated reflectivity R(w) for (BeTe)n/(ZnSe)n superlattices at direct band gap.
Calculated reflectivity R(w) for (BeTe)n/(ZnSe)n superlattices at direct band gap.

The calculated equilibrium constant a ( Å), bulk modulus B0 (GPa) and B′0 for superlattices (BeTe)n/(ZnSe)m_

Compoundsa(Å )B0 (GPa)B0′ $B_0^\prime $
(BeTe)1/(ZnSe)15.61958.9474.99803
(BeTe)2/(ZnSe)211.24159.8294.14331
(BeTe)3/(ZnSe)316.82662.3284.16186
(BeTe)1/(ZnSe)311.24264.8274.93767
(BeTe)3/(ZnSe)111.23060.2703.47019
(BeTe)2/(ZnSe)416.84764.974.38255
(BeTe)4/(ZnSe)216.83061.2993.17126
(BeTe)1/(ZnSe)516.86365.8564.64635
(BeTe)5/(ZnSe)116.80258.0653.36946

Input parameters: number of plane waves, energy cut-off and muffin-tin radii_

CompoundsNPLW (Total)Ecut [Ryd]MTS [a.u.]
BeTeZnSe
(BeTe)1/(ZnSe)116242137.17482.1222.4762.1222.476
(BeTe)2/(ZnSe)232458137.09222.0242.5262.1652.392
(BeTe)3/(ZnSe)348690137.66252.0202.5402.1582.401
(BeTe)1/(ZnSe)332458137.06512.1232.4772.1802.392
(BeTe)3/(ZnSe)132458137.36352.0222.5402.1212.474
(BeTe)2/(ZnSe)448690137.32472.0222.5282.1722.401
(BeTe)4/(ZnSe)248690137.61412.0202.5462.1402.431
(BeTe)1/(ZnSe)548690137.06382.1232.4772.1822.401
(BeTe)5/(ZnSe)148690138.07112.0172.5482.1082.475

Calculated energy band gaps_

CompoundsEg (eV)Nature
(BeTe)1/(ZnSe)11.829038Gap direct
(BeTe)2/(ZnSe)22.102459Gap direct
(BeTe)3/(ZnSe)31.933643Gap direct
(BeTe)1/(ZnSe)31.582407Gap direct
(BeTe)3/(ZnSe)11.858339Gap indirect
(BeTe)2/(ZnSe)41.706723Gap direct
(BeTe)4/(ZnSe)21.971915Gap direct
(BeTe)1/(ZnSe)51.427891Gap direct
(BeTe)5/(ZnSe)11.852561Gap indirect

Calculated lattice parameter a ( Å), bulk modulus B0 (GPa), derived modulus B′0 and gap energy Eg(eV) for the binary compounds at equilibrium volume_

Lattice constant (Å)Bulk modulus B0 (GPa)B0′$B_0^\prime $Eg(eV)
This workExpOther worksThis workExpOther worksThis workExpOther worksThis workExp (Γ-X)Other works
BeTe 5.5885.617

a[13],

5.581

b[14],

, 5.58

c[15],

56.44866.8

a[13],

62.36

b[14],

, 60

c[15],

, 71

d[16],

, 55

e[17],

, 71

f[18],

, 64.90

g[19],

3.624

a[13],

3.69

b[14],

, 3.72

c[15],

1.9072.7

h[20],

1.76

g[19],

, 1.8

d[16],

  5.53

d[16],

, 5.556

e[17],

  71

d[16],

, 55

e[17],

  3.38

d[16],

, 3.56

e[17],

   
  5.531

f[18],

, 5.556

g[19],

  71

f[18],

, 64.90

g[19],

  3.377

f[18],

, 3.40

g[19],

   
          Exp (Γ-Γ) 
ZnSe 5.655.667

i[21],

,

j[22],

5.624

k[23],

,5.618

l[24],

, 5.666

m[25],

59.6864.7

i[21],

71.82

k[23],

, 67.6

l[24],

3.964.77

i[21],

4.88

k[23],

, 4.67

l[24],

1.09632.82

q[29],

1.31

k[23],

  5.666n  67.32

m[25],

, 62.45n		  4.05n, 599

o[27],

  1.863

r[30],

  5.578

o[27],

, 5.611

p[28],

  71.84

o[27],

, 75.20

p[28],

  4.57

p[28],

  1.83

s[31].

DOI: https://doi.org/10.1515/msp-2016-0004 | Journal eISSN: 2083-134X | Journal ISSN: 2083-1331
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Language: English
Page range: 115 - 125
Submitted on: Jul 16, 2015
Accepted on: Nov 7, 2015
Published on: Apr 27, 2016
Published by: Sciendo
In partnership with: Paradigm Publishing Services
Publication frequency: 4 times per year
Keywords:
FP-LMTO,
electronic structure,
optical properties,
superlattices
Related subjects:
Materials sciences,
Materials sciences, other,
Nanomaterials,
Functional and smart materials,
Materials characterization and properties

© 2016 M. Caid, H. Rached, D. Rached, R. Khenata, S. Bin Omran, D. Vashney, B. Abidri, N. Benkhettou, A. Chahed, O. Benhellal, published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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