| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Optoelectronic and thermoelectric properties of Zintl YLi3X2(X=Sb, Bi) compounds through modified Becke—Johnson potential |
| T Seddik1, G Uğur2, R Khenata1, Ş Uğur2, F Soyalp3, G Murtaza4, D P Rai5, A Bouhemadou6, S Bin Omran7 |
1 Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Algeria;
2 Department of Physics, Faculty of Science, Gazi University, 06500 Ankara, Turkey;
3 YüzüncüYıl University, Faculty of Education, Department of Physics, Van 65080, Turkey;
4 Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar, Pakistan;
5 Department of Physics, Pachhunga University College, Aizawl, India-796001;
6 Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif, Algeria;
7 Department of Physics and Astronomy, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia |
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Abstract In the present work, we investigate the structural, optoelectronic and thermoelectric properties of the YLi3X2(X=Sb, Bi) compounds using the full potential augmented plane wave plus local orbital (FP-APW+lo) method. The exchange-correlation potential is treated with the generalized gradient approximation/local density approximation (GGA/LDA) and with the modified Becke-Johnson potential (TB-mBJ) in order to improve the electronic band structure calculations. In addition, the estimated ground state properties such as the lattice constants, external parameters, and bulk moduli agree well with the available experimental data. Our band structure calculations with GGA and LDA predict that both compounds have semimetallic behaviors. However, the band structure calculations with the GGA/TB-mBJ approximation indicate that the ground state of the YLi3Sb2 compound is semiconducting and has an estimated indirect band gap (Γ-L) of about 0.036 eV while the ground state of YLi3Bi2 compound is semimetallic. Conversely the LDA/TB-mBJ calculations indicate that both compounds exhibit semiconducting characters and have an indirect band gap (Γ-L) of about 0.15 eV and 0.081 eV for YLi3Sb and YLi3Bi2 respectively. Additionally, the optical properties reveal strong responses of the herein materials in the energy range between the IR and extreme UV regions. Thermoelectric properties such as thermal conductivity, electrical conductivity, Seebeck coefficient, and thermo power factors are also calculated.
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Received: 16 March 2016
Revised: 12 June 2016
Accepted manuscript online:
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PACS:
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78.20.Ci
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(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
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79.10.-n
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(Thermoelectronic phenomena)
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Corresponding Authors:
T Seddik, R Khenata
E-mail: sedik_t@yahoo.fr;khenata_rabah@yahoo.fr
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Cite this article:
T Seddik, G Uğur, R Khenata, Ş Uğur, F Soyalp, G Murtaza, D P Rai, A Bouhemadou, S Bin Omran Optoelectronic and thermoelectric properties of Zintl YLi3X2(X=Sb, Bi) compounds through modified Becke—Johnson potential 2016 Chin. Phys. B 25 107801
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| [1] |
Toberer E S, Andrew F M, Brent C M, Espen F L and Snyder G J 2010 Dalton Trans. 39 1046
|
| [2] |
Zhang H, Zhao J T, Grin Y, Wang X J, Tang M B, Man Z Y, Chen H H and Yang X X 2008 J. Chem. Phys. 129 164713
|
| [3] |
Gascoin F, Ottensmann S, Stark D, Häıle S M and Snyder G S 2005 Adv. Funct. Mater. 15 1860
|
| [4] |
Zwiener G, Neumann H and Schuster H U 1981 Z. Naturforsch. 36b 1195
|
| [5] |
Weber F, Cosceev A, Nateprov A, Pfleiderer C, Faißt A, Uhlarz M and Löhneysen H V 2005 Physica B 226 359
|
| [6] |
Weber F, Cosceev A, Drobnik S, Faißt A, Grube K, Nateprov A, Pfleiderer C, Uhlarz M and Löhneysen H V 2006 Phys. Rev. B 73 014427
|
| [7] |
Ponnambalam V, Lindsey S, Xie W, Thompson D, Drymiotis F and Terry M T 2011 J. Phys. D: Appl. Phys. 44 155406
|
| [8] |
Ponnambalam V and Donald T M 2014 J. Electron. Mater. 43 1875
|
| [9] |
Schellenberg I, Eul M, Hermes W and Pöttgen R 2010 Z. Anorg. Allg. Chem. 855 636
|
| [10] |
Artmann A, Mewis A, Roepke M and Michels G 1996 Z. Anorg. Allg. Chem. 622 679
|
| [11] |
Grund I, Schuster H U and Müller P 1984 Z. Anorg. Allg. Chem. 515 151
|
| [12] |
Schäfer M C, Suen N T, Raglione M and Bobev S 2014 J. Solid State Chem. 210 89
|
| [13] |
Winter F, Dupke S, Eckert H and Pöttgen R 2014 Monatsh. Chem. 145 1381
|
| [14] |
Madsen G K H, Blaha P, Schwarz K, Sjöstedt E and Nordström L 2001 Phys. Rev. B 64 195134
|
| [15] |
Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
|
| [16] |
Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2k, “An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties”, Vienna University of Technology, Austria
|
| [17] |
Wong K M, Alay-e-Abbas S M, Shaukat A, Fang Y and Lei Y 2013 J. Appl. Phys. 113 014304
|
| [18] |
Wong K M, Alay-e-Abbas S M, Fang Y, Shaukat A and Lei Y 2013 J. Appl. Phys. 114 034901
|
| [19] |
Wu Z and Cohen R E 2006 Phys. Rev. B 73 235116
|
| [20] |
Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
|
| [21] |
Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401
|
| [22] |
Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 5390
|
| [23] |
Ambrosch-Draxl C and Sofo J O 2006 Comput. Phys. Commun. 175 1
|
| [24] |
Wooten F1972 Optical Properties of Solids (New York: Academic Press)
|
| [25] |
Sharma S, Verma A S, Bhandari R, Kumari S and Jindal V K 2014 Mater. Sci. Semicond. Process. 27 79
|
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