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Effect of halogens doping on transparent conducting properties of SnO2 rutile: an ab initio investigation

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Abstract

We discuss the fundamental transparent conducting properties of halogens doped SnO2 rutile systems include the structural, electronic structure, optical and electrical properties. Within this study, we employ the first-principles calculation of the full potential linearized augmented plane wave (FP-LAPW) method based on the density function theory and semiclassical Boltzmann equations. It is found that the halogens substitutional doping cause an expansion of SnO2 lattice constants and low thermodynamic perturbation. The dopants act as shallow donors by creating impurity states at the bottom of the conduction band that lead to blue-shift in the optical transparency. Moreover, the electrical conductivity of SnO2 Rutile is significantly improving by halogens doping. In fact, these results could stimulate the future experimental works for elaborating new generations of the transparent conducting oxides in an optimal way.

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Authors and Affiliations

  1. LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat, Morocco

    A. Slassi, A. Nid-bahami, M. Arejdal, Y. Ziat & O. El Rhazouani

  2. Laboratoire des Matériaux Nanotechnologies et Environnement, Département de Chimie, Faculté des Sciences, B.P. 1014, Rabat, Morocco

    M. Hammi

  3. Advanced Material and Applications Laboratory (LEM2A), University Moulay Ismail, FSM-ESTM, BP 11201, 50000, Zitoune, Meknes, Morocco

    Z. Oumekloul

Authors
  1. A. Slassi
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  2. M. Hammi
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  3. Z. Oumekloul
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  4. A. Nid-bahami
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  5. M. Arejdal
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  6. Y. Ziat
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  7. O. El Rhazouani
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Correspondence to A. Slassi.

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Slassi, A., Hammi, M., Oumekloul, Z. et al. Effect of halogens doping on transparent conducting properties of SnO2 rutile: an ab initio investigation. Opt Quant Electron 50, 8 (2018). https://doi.org/10.1007/s11082-017-1262-6

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  • DOI: https://doi.org/10.1007/s11082-017-1262-6

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