Prédiction et simulation numérique de nouveaux matériaux à deux dimensions

Abstract : In the field of nanosciences, research on materials with reduced dimensions has seen spectacular progress. While many works were initially done on graphene, the attention then came to other two-dimensional materials, such as hexagonal boron nitride or transition metal dichalcogenides. Nevertheless, it is still necessary to find materials with characteristics equivalent to or superior to those of the already known compounds. In this thesis, we used ab initio calculations and more particularly density functional theory to predict and understand the properties of three families of two-dimensional materials. First, taking the phosphorene structure as the reference and replacing phosphorus with neighboring atoms in the periodic table, we have been able to obtain unknown materials so far. Then we looked at halide materials such as AcOBr or BaFCl, among others. Finally, we have focused on two-dimensional quaternary compounds, such as ScP2AgSe6, P2AgSe6Bi, P2CuBiSe6 and CuInP2S6. For each compound, we demonstrated that it was dynamically stable and studied its electronic structure, and for some the effect of an electric field on the material, which opens the door for future experimental studies in the field
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Theses
File URL :
http://docnum.univ-lorraine.fr/ulprive/DDOC_T_2018_0145_ABBOUD.pdf
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https://hal.univ-lorraine.fr/tel-01936303
Contributor : Thèses Ul <>
Submitted on : Tuesday, November 27, 2018 - 12:54:12 PM
Last modification on : Wednesday, November 28, 2018 - 1:21:43 AM

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  • HAL Id : tel-01936303, version 1

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Ali Abboud. Prédiction et simulation numérique de nouveaux matériaux à deux dimensions. Physique [physics]. Université de Lorraine, 2018. Français. ⟨NNT : 2018LORR0145⟩. ⟨tel-01936303⟩

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