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SUBJECT: Study of the flexoelectricy of various 2D materials through the development of multi-scale algorithms mixing atomistic approach and continuum physics

SUPERVISORS:
Supervisor: Pr. Michel DEVEL (michel.devel@femto-st.fr, researcher ID: A-5677-2009), Co-supervisor: Dr. L. Hirsinger
FEMTO-ST institute (UMR CNRS 6174), Micro Nano Sciences & Systems Department, Besançon, France

Context:
Unlike piezoelectricity (proportionality between a uniform stress and the electric polarization of a material), flexoelectricity (proportionality between stress gradient and electric polarization of a material) was rarely considered for electromechanical transduction and energy harvesting, though flexoelectricity does not require that the material unit cell be non centro-symmetric (as volume piezoelectricity does). However, recent results have shown that flexoelectric effects can be important at the nanoscale [1]. Meanwhile, a lot of progress has been made concerning 2D materials [2] such as graphene.
During a first PHD (G. Lecoutre, February 5th 2018), the simulation methodology developed at FEMTO-ST in collaboration with Harold Park (U. of Boston, USA) and Zhao Wang (U. of Xi¡¯An, Chine) [3] has been extended to three-dimensional systems with induced and permanent dipoles. An analytic expression for the flexoelectric tensor components as a function of the atomistic quantities could be obtained thanks to the use of the virtual power principle [4] and an extended Cauchy-Born homogeneization hypothesis. This formalism will have to be extended to incorporate effective charges.
Work program (to begin around October, 1st 2019):
The aim of this PHD is to study the feasibility of energy harvesting nanodevices using various 2D-materials either alone or in heterogeneous multi-layer structures. At the beginning, the preliminary results obtained by G. Lecoutre on reverse flexoelectricity of carbon nanotubes will have to be confirmed and extended to monolayers of various 2D materials. Then, heterogeneous multilayer structures will be simulated with a view on using them in energy harvesting nanodevices. All this should be done in contact with other colleagues from the project, who have already started to measure the flexoelectricity of various nano-objects in the ¦Ìrobotex equipment (http://projects.femto-st.fr/microrobotex/en)
Profile of the candidate:
We seek candidates with skills in programming (in Fortran and/or C++ and/or Python) and a good theoretical background in continuum mechanics and/or materials science (tensor theory of elasticity and/or atomistic description of the electromagnetic properties of materials using induced and permanent multipoles + Green¡¯s function technics). At least basic knowledge of French would be better for life outside the lab, while English or French can be used to work in the lab.
Description of the lab:
FEMTO-ST (www.femto-st.fr) is a French public research institute with more than 750 collaborators located in a mid-size town (Besançon) itself located near the Swiss and German borders. Besançon is a town with people from many different countries thanks to the University and the ¡°Centre de Linguistique Appliqu¨¦e¡± (CLA). This project is the result of a collaboration between members of the micro-nano science and systems department (MN2S) and the Automatic Control department (AS2M) subsidized by the region of Bourgogne-Franche-Comt¨¦ (Burgundy) and the French state through EIPHI Graduate School (ANR-17-EURE-0002).
References:
[1] A. K Tagantsev and P. Yudin (Eds.) flexoelectricity in solids (World Scientific ¨C 2017).
[2] Special issue on 2D Materials and Applications, in Applied Physics Reviews, 5 (1), (2018)
[3] H. S. Park et al., Comput. Methods Appl. Mech. Engrg., 200, 2447¨C2457 (2011)
[4] G. Lecoutre et al., Acta Mech,, 228, 1681-1710 (2017)
[5] B. Javvaji et al., Nanotechnology, 29, 225702 (2018) and X. Zhuang et al., Phys. Rev. B, 99, 054105 (2019)

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  • ¸½¼þ 1 : Pub-PHD-flexoelectricity-2019-2022-FEMTO-ST.pdf
  • 2019-04-24 17:22:25, 203.77 K

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