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

M. Caid; H. Rached; D. Rached; R. Khenata; S. Bin Omran; D. Vashney; B. Abidri; N. Benkhettou; A. Chahed; O. Benhellal

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Electronic structure and optical properties of (BeTe)_n/(ZnSe)_m superlattices

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| Apr 27, 2016

Materials Science-Poland

Volume 34 (2016): Issue 1 (March 2016)

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Published Online: Apr 27, 2016

Page range: 115 - 125

Received: Jul 16, 2015

Accepted: Nov 07, 2015

DOI: https://doi.org/10.1515/msp-2016-0004

Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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 indirect band gap.

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

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

Calculated dielectric functions (real and imaginary) 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.

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.

Compounds	a(Å )	B₀ (GPa)	$B_{0}^{'}$ $B_0^\prime $
(BeTe)₁/(ZnSe)₁	5.619	58.947	4.99803
(BeTe)₂/(ZnSe)₂	11.241	59.829	4.14331
(BeTe)₃/(ZnSe)₃	16.826	62.328	4.16186
(BeTe)₁/(ZnSe)₃	11.242	64.827	4.93767
(BeTe)₃/(ZnSe)₁	11.230	60.270	3.47019
(BeTe)₂/(ZnSe)₄	16.847	64.97	4.38255
(BeTe)₄/(ZnSe)₂	16.830	61.299	3.17126
(BeTe)₁/(ZnSe)₅	16.863	65.856	4.64635
(BeTe)₅/(ZnSe)₁	16.802	58.065	3.36946

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

Compounds	NPLW (Total)	E_cut [Ryd]	MTS [a.u.]
Compounds	NPLW (Total)	E_cut [Ryd]
			Be	Te	Zn	Se
(BeTe)₁/(ZnSe)₁	16242	137.1748	2.122	2.476	2.122	2.476
(BeTe)₂/(ZnSe)₂	32458	137.0922	2.024	2.526	2.165	2.392
(BeTe)₃/(ZnSe)₃	48690	137.6625	2.020	2.540	2.158	2.401
(BeTe)₁/(ZnSe)₃	32458	137.0651	2.123	2.477	2.180	2.392
(BeTe)₃/(ZnSe)₁	32458	137.3635	2.022	2.540	2.121	2.474
(BeTe)₂/(ZnSe)₄	48690	137.3247	2.022	2.528	2.172	2.401
(BeTe)₄/(ZnSe)₂	48690	137.6141	2.020	2.546	2.140	2.431
(BeTe)₁/(ZnSe)₅	48690	137.0638	2.123	2.477	2.182	2.401
(BeTe)₅/(ZnSe)₁	48690	138.0711	2.017	2.548	2.108	2.475

Calculated energy band gaps.

Compounds	E_g (eV)	Nature
(BeTe)₁/(ZnSe)₁	1.829038	Gap direct
(BeTe)₂/(ZnSe)₂	2.102459	Gap direct
(BeTe)₃/(ZnSe)₃	1.933643	Gap direct
(BeTe)₁/(ZnSe)₃	1.582407	Gap direct
(BeTe)₃/(ZnSe)₁	1.858339	Gap indirect
(BeTe)₂/(ZnSe)₄	1.706723	Gap direct
(BeTe)₄/(ZnSe)₂	1.971915	Gap direct
(BeTe)₁/(ZnSe)₅	1.427891	Gap direct
(BeTe)₅/(ZnSe)₁	1.852561	Gap 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)			$B_{0}^{'}$ $B_0^\prime $			E_g(eV)

This work	Exp	Other works	This work	Exp	Other works	This work	Exp	Other works	This work	Exp (Γ-X)	Other works
BeTe 5.588	5.617 ^a[13],	5.581 ^b[14], , 5.58 ^c[15],	56.448	66.8 ^a[13],	62.36 ^b[14], , 60 ^c[15], , 71 ^d[16], , 55 ^e[17], , 71 ^f[18], , 64.90 ^g[19],	3.62	4 ^a[13],	3.69 ^b[14], , 3.72 ^c[15],	1.907	2.7 ^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 5.65	5.667 ⁱ[21], , ^j[22],	5.624 ^k[23], ,5.618 ^l[24], , 5.666 ^m[25],	59.68	64.7 ⁱ[21],	71.82 ^k[23], , 67.6 ^l[24],	3.96	4.77 ⁱ[21],	4.88 ^k[23], , 4.67 ^l[24],	1.0963	2.82 ^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].

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Electronic structure and optical properties of (BeTe)_n/(ZnSe)_m superlattices

Article Category: Research Article

Published Online: Apr 27, 2016

Page range: 115 - 125

Received: Jul 16, 2015

Accepted: Nov 07, 2015

DOI: https://doi.org/10.1515/msp-2016-0004

Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Fig. 5

Fig. 6

Fig. 7

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

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

Calculated energy band gaps.

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.

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

Article Category: Research Article

Published Online: Apr 27, 2016

Page range: 115 - 125

Received: Jul 16, 2015

Accepted: Nov 07, 2015

DOI: https://doi.org/10.1515/msp-2016-0004

Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Fig. 5

Fig. 6

Fig. 7

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

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

Calculated energy band gaps.

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.

Electronic structure and optical properties of (BeTe)_n/(ZnSe)_m superlattices