New potential dopants for BaSnO3-based transparent conducting oxides

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Abstract

In this paper, we present ab initio calculations to evaluate the potential of alternative dopants for mono-doping BaSnO3 in order to develop new BaSnO3-based transparent conducting oxides. The calculations have been carried out using the density functional theory and semi-classical Boltzmann equations to investigate the structural, electronic structure, optical and electrical transport properties of doped BaSnO3 systems. The results would help to plan the future experimental works.

Keywords

Ab initio Transparent conducting oxides Optical properties Electrical properties 
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References

  1. Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: In: Schwarz, K. (ed.) WIEN2K: An Augmented Plane Wave and Local Orbitals Program for Calculating Crystal Properties. Vienna University of Technology, Vienna (2001)Google Scholar
  2. Burstein, E.: Anomalous optical absorption limit in InSb. Phys. Rev. 93, 632–633 (1954)ADSCrossRefGoogle Scholar
  3. Chaput, L., Pécheur, P., Tobola, J., Scherrer, H.: Transport in doped skutterudites: Ab initio electronic structure calculations. Phys. Rev. B 72, 085126 (2005)ADSCrossRefGoogle Scholar
  4. David, O.: Scanlon, defect engineering of BaSnO3 for high-performance transparent conducting oxide applications. Phys. Rev. B 87, 161201 (2013)CrossRefGoogle Scholar
  5. Gao, X., Uechara, K., Klug, D., Patchkovskii, S., Tse, J., Tritt, T.: Theoretical studies on the thermopower of semiconductors and low-band-gap crystalline polymers. Phys. Rev. B 72, 125202 (2005)ADSCrossRefGoogle Scholar
  6. Hadjarab, B., Bouguelia, A., Trari, M.: Optical and transport properties of lanthanum-doped stannate BaSnO3. J. Phys. D Appl. Phys. 40, 5833–5839 (2007)ADSCrossRefGoogle Scholar
  7. Kim, H.J., Kim, U., Kim, T.H., Kim, J., Kim, H.M., Jeon, B.-G., Lee, W.-J., Mun, H.S., Hong, K.T., Yu, J., Char, K., Kim, K.H.: Physical properties of transparent perovskite oxides (Ba, La)SnO3 with high electrical mobility at room temperature. Phys. Rev. B 86, 165205 (2012a)ADSCrossRefGoogle Scholar
  8. Kim, H.J., Kim, U., Kim, H.M., Kim, T.H., Mun, H.S., Jeon, B.-G., Hong, K.T., Lee, W.-J., Ju, C., Kim, K.H., Char, K.: High mobility in a stable transparent perovskite oxide. Appl. Phys. Express 5, 061102 (2012b)ADSCrossRefGoogle Scholar
  9. Korozlu, N., Colakoglu, K., Deligoz, E., Ciftci, Y.O.: The structural, electronic and optical properties of CdxZn1−xSe ternary alloys. Opt. Commun. 284, 1863–1867 (2011)ADSCrossRefGoogle Scholar
  10. Liu, H.R., Yang, J.H., Xiang, H.J., Gong, X.G., Wei, S.H.: Origin of the superior conductivity of perovskite Ba(Sr)SnO3. Appl. Phys. Lett. 102, 112109 (2013)ADSCrossRefGoogle Scholar
  11. Luis, C., Dacal, O., Cantarero, A.: Ab initio electronic band structure calculation of InP in the wurtzite phase. Solid States Commun. 151, 781–784 (2011)ADSCrossRefGoogle Scholar
  12. Madsen, G.K.H.: Automated Search for New Thermoelectric Materials: The Case of LiZnSb. J. Am. Chem. Soc. 128, 12140–12146 (2006)CrossRefGoogle Scholar
  13. Madsen, G.K.H., Singh, D.J.: BoltzTraP. A code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175, 67–71 (2006)ADSCrossRefMATHGoogle Scholar
  14. Madsen, G.K., Blaha, P., Schwarz, K., Sjöstedt, E., Nordström, L.: Efficient linearization of the augmented plane-wave method. Phys. Rev. B 64, 195134 (2001)ADSCrossRefGoogle Scholar
  15. Mizoguchi, H., Chen, P., Boolchand, P., Ksenofontov, V., Felser, C., Barnes, P.W., Woodward, P.M.: Electrical and Optical Properties of Sb-Doped BaSnO3. Chem. Mater. 25, 3858–3866 (2013)CrossRefGoogle Scholar
  16. Moss, T.S.: The interpretation of the properties of indium antimonide. Proc. Phys. Soc. B 67, 775 (1954)ADSCrossRefGoogle Scholar
  17. Obukuro, Y., Matsushima, S., Nakamura, H., Arai, M., Yamada, H., Xu, C.: Electronic structure of Eu2+-doped SrAl2O4 using modified Becke–Johnson exchange potential. Solid State Commun. 186, 46–49 (2014)ADSCrossRefGoogle Scholar
  18. Perdew, J.P.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996)ADSCrossRefGoogle Scholar
  19. Sallis, S., Scanlon, D.O., Chae, S.C., Quackenbush, N.F., Fischer, D.A., Woicik, J.C., Guo, J.-H., Cheong, S.W., Piper, L.F.J.: La-doped BaSnO3—degenerate perovskite transparent conducting oxide: evidence from synchrotron X-ray spectroscopy. Appl. Phys. Lett. 103, 042105 (2013)ADSCrossRefGoogle Scholar
  20. Shan, C., Huang, T., Zhang, J., Han, M., Li, Y., Hu, Z., Chu, J.: Optical and Electrical Properties of Sol–Gel Derived Ba1–xLaxSnO3Transparent Conducting Films for Potential Optoelectronic Applications. J. Phys. Chem. C 118, 6994–7001 (2014)CrossRefGoogle Scholar
  21. Slassi, A.: Ab initio study of a cubic perovskite: Structural, electronic, optical and electrical properties of native, lanthanum- and antimony-doped barium tin oxide. Process. 32, 100–106 (2015a)CrossRefGoogle Scholar
  22. Slassi, A.: Electronic structure and optical properties of Cu3PX4 (X=S and Se): Solar cell made of abundant materials. Mater. Sci. Semicond. Process. 39, 217–222 (2015b)CrossRefGoogle Scholar
  23. Slassi, A., Naji, S., Benyoussef, A., Hamedoun, M., El Kenz, A.: On the transparent conducting oxide Al doped ZnO: First principles and Boltzmann equations study. J. Alloy. Compd. 605, 118–123 (2014)CrossRefGoogle Scholar
  24. Slassi, A., lakouari, N., Ziat, Y., Zarhri, Z., Fakhim Lamrani, A., Hlil, E.K., Benyoussef, A.: Ab initio study on the electronic, optical and electrical properties of Ti-, Sn- and Zr-doped ZnO. Solid State Commun. 218, 45–48 (2015)ADSCrossRefGoogle Scholar
  25. Sun, J., Wang, H., He, J., Tian, Y.: Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory. Phys. Rev. B 71, 123132 (2005)Google Scholar
  26. Tran, F., Blaha, P.: Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potentia. Phys. Rev. Lett. 102, 226401 (2009)ADSCrossRefGoogle Scholar
  27. Wang, G., Wu, S., Geng, Z.H., Wang, S.Y., Chen, L.Y., Jia, Y.:First-principles study on the electronic and optical properties of SnxGe1−x. Opt. Commun. 283, 4307–4309 (2010)ADSCrossRefGoogle Scholar
  28. Zhu, G., Yan, D., Xu, H., Yu, A.: Structural and electric properties of BaSn0.15Ti0.85O3 films on ITO/glass substrate by RF sputtering from powder target. Mater. Lett. 140, 155 (2015)CrossRefGoogle Scholar
  29. Ziman, J.M.: Electrons and Phonons. Oxford University Press, New York (2001)CrossRefMATHGoogle Scholar

Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  1. 1.LMPHE (URAC 12), Faculté des SciencesUniversité Mohammed V-AgdalRabatMorocco

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