Ab-initio study of Electronic, Optical, Dynamic and Thermoelectric properties of CuSbX2 (X=S,Se) compounds

Document Type : Articles

Authors

Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran

Abstract

Abstract: In this work we investigate the electronic, optical, dynamic and thermoelectric properties of ternary copper-based Chalcogenides CuSbX2 (X= S, Se) compounds. Calculations are based on density functional theory and the semi-classical Boltzmann theory. Computations have been carried out by using Quantum-Espresso (PWSCF) package and ab-initio pseudo-potential technique. To estimate the exchange-correlation functional various approximations were used,which among them GGA approximation led to better results. Density of state calculations indicates that CuSbSe2 and CuSbS2 compounds are semiconductors with a band gap of about 0.81 eV and 0.62 eV respectively. A lack of negative frequencies in the phonon dispersion curves of these compounds shows the stability of the compounds. The static refractive indices of CuSbSe2 compound are 4.38, 3.66 and 3.30 calculated within GGA, GGA+U and GGAmBJ+U approximations respectively and plasmon frequencies obtained from the peak of the loss function is occurred at energies around 16eV.A trend of electrical conductivity behavior against temperature verify the semiconducting n

Keywords

References

[1] N. J. Gerein, J.A. Haber, One-step synthesis and optical and electrical properties of thin filmCu3BiS3 for use as a solar absorber in photovoltaic devices, Chem. mat, 18 (2006) 6297-6302.
[2] D. Li and X. Y. Qin, Thermoelectric properties of CuSbSe2 and its doped compounds by Ti and Pb at low temperatures from 5to310K, J. Appy.Phys. 100 (2006) 023713.
[3] L. Soliman, A.M. Abo El Soad, H.A. Zayed, S.A. El Ghfar, Structural and electrical properties of CuSbTe2, CuSbSe2 and CuSbS2 Chalcogenide thin films, J. Fizika A 11 (2002) 139-152.
[4] J. Zhou, G.-Q. Bian, Q.-Y. Zhu, Y. Zhang, C.-Y .Li, J. Dai, Solvothermal crystal growth of CuSbQ2 (Q= S, Se) and the correlation between macroscopic morphology and microscopic structure, J.Sol.Chem, 182 (2009) 259-264.
[5] O. Madelung, U. Rössler, M. Schulz, CuSbSe2 crystal structure, physical properties, in: Ternary Compounds, Organic Semiconductors, Springer BerlinHeidelberg, (2000) 1-4.
[6] D. Colombara, L.M. Peter, K.D. Rogers, J.D. Painter, S. Roncallo, Formation of CuSbS2 and CuSbSe2 thin films via chalcogenisation of Sb–Cu metal precursors, J. thin. Sol. films 519 (2011) 7438-7443.
[7] K. H. Madsen, J. Singh, BoltzTraP a code for calculating band-structure dependent quantities, J. com. Phy. 175 (2006) 67-71.
[8] http://www.quantum-espresso.org.
[9] D. Hamann, M .Schlüter, and C. Chiang, Norm-conserving pseudopotentials, Journal of Physical Review Letters, 43 (20) (1979) 1494.
[10] M. Cohen and V. Heine, The fitting of pseudopotentials to experimental data and their subsequent application, Journal of Solid state physics, 24 (1970) 37-248.
[11] P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz, wien2k, An augmented plane wave+ local orbitals program for calculating crystal properties, Journal of Computer Physics Communications, (2001).
[12] http://Levilenz.com/BoltzTrap/BoltzTrap_Totorial.zip.
[13] M. Grundmann, Kramers–Kronig Relations, in the Physics of Semiconductors, Springer, (2010) 775-776.
[14] D. O. Eriksson, R. Ahuja, B. Johansson, M. Brooks, T. Gasche, S. Auluck, J. Wills, Optical properties of the group-IVB refractory metal compounds, Phy. Rev. B, 54(3) (1996) 1673-1681.
[15] C. Ambrosch-Draxl, J. O. Sofo, Linear optical properties of solids within the full-potential linearized augmented planewave method, Com. Phy. Com., 17 (2006) 1-14.
[16] H. Haug, S.W. Koch, Quantum theory of the optical and electronic properties of semiconductors, World Scientific, (2004).
[17] S. Baroni, Thermal properties of Materials from ab Initio Quasi-Harmonic Phonons, J. Rev. Min. Geo. 71 (2009) 39-57.
[18] P. Giannozzi and S. Baroni, Density-functional perturbation theory, in Handbook of Materials Modeling, (2005) 195-214.
[19] J. C. Zheng, Recent advance on thermoelectric materials, 3 (200).
[20] T. M. Tritt, Thermoelectric materials: principles, structure, properties, and applications, Encyclopedia of Materials: Science and technology, 10 (2002) 1-11.

Files

Share

How to cite

Statistics