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Modélisation des défauts et des propriétés de transport au sein de semi-conducteurs à base de Sb₂Se₃ pour le photovoltaïque

Abstract : In a context of global ecological concerns, renewable solar energies are an attractive and promising solution. Technologies to exploit this energy are in constant progress, particularly since two decades. However, there is still way to go for this clean energy to be competitive with fossils fuels. New absorbers are required, especially for developing flexibles thin-films solar cells. This thesis is dedicated to the study and rationalization of defects within the promising Sb₂Se₃-based materials for photovoltaic absorption. Theoretical study, via density functional theory, has been performed to improve the understanding of the material. Indeed, Sb₂Se₃ shows a low p-type conductivity and it can be doped to obtain a n-type semiconductor. The doping mechanism should be better understood for a better control. The Sb₂Se₃ intrinsic defects have been studied in detail. Experimentally measured conductivity arises from the addition of all defects. It has been demonstrated that selenium substituted by antimony will lead to an electron-donor material. The results indicate that the most favorable crystallographic site for creating defects is at the end of the (Se₄Seb₆)n ribbon, with the lowest coordination. On the other hand, extrinsic doping has also being considered for achieving electron donor or acceptor semiconductor, in order to have design a homo-junction. Simulation and experimental results show that Tin doping for p-type semiconductor, chloride or bromide doping e for n-type semiconductor, can increase greatly the charge carriers' mobility and concentration.
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Alicia Lecomte. Modélisation des défauts et des propriétés de transport au sein de semi-conducteurs à base de Sb₂Se₃ pour le photovoltaïque. Matériaux. Université Rennes 1, 2019. Français. ⟨NNT : 2019REN1S056⟩. ⟨tel-02484788⟩

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