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Doctoral thesis (Dissertations and theses)
Theoretical investigation of the electronic, vibrational and transport properties of layered transition metal chalcogenides and their stacked heterostructures
Dewandre, Antoine
2019
 

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Keywords :
Dichalcogenides; Chalcogenides; Vibrational properties; Electronic properties; thermoelectricity; phase transition; Thermal transport
Abstract :
[en] Chalcogenides exhibit a wide range of physical properties making them very at- tractive for future electronic and thermoelectric applications. Their layered nature allows them to be easily isolated in layers just few atoms thick. The new exciting properties arising when reducing the dimensionality of materials have motivated the scientific community to investigate these materials. In this thesis, we theoret- ically investigate the structural, electronic and vibrational properties of two fam- ilies of chalcogenides : mono-chalcogenides and Transition Metal Dichalcogenides (TMDs). This theoretical investigation was conducted with the powerful predictive capacities of Density Functional Theory and the Temperature Dependent Effec- tive Potential method. We investigate the excellent thermoelectric properties of SnSe, the nature of the phase transition occurring with temperature and highlight the link between the two. We study the structural transformation in few-layer SnSe and SnS, and its effect on vibrational properties. The finite temperature behavior of the vibrational properties of a selection of TMDs in their bulk form is presented, and their thermal conductivity is compared. We study the effects of heterostructuring by alternatively stacking different TMDs. We show a contrac- tion of the Van der Waals gap when TMDs with different chalcogens are combined. We also explain the suppression of the charge density wave instability in certain heterostructures. Finally we investigate the transfer of charge and the electronic properties of heterostructures of mono and di-chalcogenides called ferecrystals.
Disciplines :
Physics
Author, co-author :
Dewandre, Antoine ;  Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Language :
English
Title :
Theoretical investigation of the electronic, vibrational and transport properties of layered transition metal chalcogenides and their stacked heterostructures
Defense date :
November 2019
Institution :
ULiège - Université de Liège
Degree :
docteur en sciences
Promotor :
Verstraete, Matthieu  ;  Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)
President :
Remacle, Françoise  ;  Université de Liège - ULiège > Molecular Systems (MolSys)
Secretary :
Raty, Jean-Yves  ;  Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)
Jury member :
Nguyen, Ngoc Duy  ;  Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)
Caldandra, Matteo
Hellman, Olle
Available on ORBi :
since 25 November 2019

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