Master Thesis - Simulation of Prussian blue analogues as cathode material for sodium-ion batteries (f/m/d)

Your Job:

In order to develop efficient sodium-ion batteries, novel cathode materials are needed into which sodium can be easily incorporated and removed. For this purpose, Berlin blue analogues have proven to be promising, in which the structure and electrochemical activity can be controlled by targeted doping. However, the exact relationships between sodium concentration and the crystallographic structure of the cathode material are still insufficiently understood. In order to analyze these pheno­mena in detail and to develop analogues with optimized properties, fundamental atomistic simulations are necessary. In this project, the crystallographic and electronic structure of Prussian blue analogues with different sodium contents will be investigated using density functional theory simulations.
In detail, your tasks will include:

• Simulation of materials with a Prussian blue structure using density functional theory
  
• Comparison of the simulation with experimental data (e.g. X-ray diffraction, Raman spectroscopy)
  
• Description of the relationship between sodium content and phase transformations
  
• Close collaboration with internal and external partners
  
• Detailed evaluation and processing of the simulation data
  

Your Profile:

• Ongoing master studies in physics, chemistry or similar
  
• Fundamental knowledge of solid state physics
  
• Initial experience with programming languages, such as Python, is desirable
  
• High degree of independence, motivation and reliability
  
• Fluent command of written and spoken English

Our Offer:

We work on the very latest issues that impact our society and are offering you the chance to actively help in shaping the change! We support you in your work with:

• An interesting and socially relevant topic for your thesis with future-oriented themes
  
• Ideal conditions for gaining practical experience during your studies
  
• Interdisciplinary collaboration on projects in an international, committed and collegial team
  
• Excellent scientific equipment and the latest technology
  
• Qualified support through your scientific colleagues
  
• Independent preparation and execution of assigned tasks
  
• Flexible working hours and appropriate remuneration
  
• A large research campus with green spaces, offering the best possible means for networking with colleagues and pursuing sports alongside work
  

The position is for a fixed term of 6 months.

In addition to exciting tasks and a collaborative working atmosphere at Jülich, we have a lot more to offer: https://go.fzj.de/benefits.

We welcome applications from people with diverse backgrounds, e.g. in terms of age, gender, disability, sexual orientation / identity, and social, ethnic and religious origin. A diverse and inclusive working environment with equal opportunities in which everyone can realize their potential is important to us.

Further information on diversity and equal opportunities: https://go.fzj.de/equality