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About the position:

We are pleased to offer a PhD opportunity in the field of computational
materials science, with a focus on pioneering research in metal oxide 
growth and dynamics by hybrid molecular beam epitaxy (H-MBE). 
These materials are vital across multiple industrial sectors, including catalysis,
electronics, energy storage, and optical technologies, due to their versatile 
and valuable properties. Mastery over these properties is crucial for advancing 
performance and functionality in these applications. H-MBE presents significant 
benefits over traditional MBE by enabling the high-quality growth of metal 
oxides with exceptional control over both composition and structure. 
Unlike conventional MBE, which typically involves simpler precursor systems, 
H-MBE incorporates additional complexities such as organic precursors and 
tailored growth conditions designed to optimize material properties.
Understanding these complexities requires a deep dive into the atomistic
mechanisms at play, where computational models are indispensable for 
providing insights that are difficult to capture experimentally.

The aim of this PhD project:

Our aim with this project is to advance our understanding of H-MBE and its
application to metal oxides through sophisticated computational modeling
techniques. The project goals are:

  • Develop and Apply Computational Models: Utilize existing Density
  • Functional Theory (DFT) methods and create novel ReaxFF force fields 
    to identify optimal precursor and uncover new chemistries, aiming to
    improve the quality of metal oxides fabricated via H-MBE.
  • Model Nucleation and Growth Dynamics: Investigate the nucleation and
    growth dynamics of metal oxides to establish detailed links between
    synthesis parameters and material morphologies.​
  • Optimize H-MBE Grown Material Properties: Utilize computational insights
    to fine-tune the composition and structure of metal oxides, boosting their
    performance in diverse applications.

 

What we are looking for:

We are looking for a highly motivated PhD student to join our dynamic research
team. The successful candidate will collaborate closely with experts in Physics,
Materials Science, Chemistry and Mathematics to develop and refine tools and
models, advancing H-MBE technology and material science. If you are passionate
about computational materials science and eager to drive groundbreaking research,
we invite you to apply for this exciting opportunity.

What Cutting-Edge Skills will You Master with Us?

Join our vibrant research team and seize the opportunity to develop your skills
and become proficient with:
  • DFT Calculations: Conduct periodic and non-periodic Density
    Functional Theory (DFT) calculations to explore the thermodynamic
    and kinetic properties of advanced hybrid materials.
  • Development of Novel Computational Tools: Develop and validate
    Reactive Force Field (ReaxFF) models, enhancing their accuracy and
    application in computational materials science.
  • Large scale Atomistic Simulations: Implement ReaxFF force fields in
    large-scale atomistic simulations to predict material behavior under
    various conditions.
  • Data Management and Collaboration: Analyze simulation results to
    gain insights for experimental research. Collaborate closely with PDI
    experimentalists to validate and complement computational findings,
    integrating data-driven approaches to enhance the accuracy and depth
    of your analysis.
  • Scientific Communication: Present your research at conferences and
    contribute to scientific publications, advancing knowledge in the field.
  • Team Participation: Engage actively in group meetings and discussions,
    fostering a collaborative and productive research environment.

Your profile:

Bachelor’s and Master’s degrees in materials science, physics, or a related
field.
  • Preferential background in computational materials science with experience
    in Density Functional Theory (DFT) and/or molecular dynamics simulations
  • Background in Programming skill using such as Python, MATLAB, or C++,
    and familiarity with Linux/Unix environments and high-performance
    computing (HPC) systems is advantageous
  • Effective communication skills, both written and verbal in english, are
    essential for presenting research findings and collaborating with team
    members.
  • A genuine enthusiasm for contributing to cutting-edge research in the field
    of materials science.
  • A self-motivated personality with a strong curiosity for working in a
    multi-disciplinary team environment on scientifically challenging problems.
    Team-oriented with the ability to collaborate effectively with others.
    This position is available immediately and is limited to a 3-year period initially
    with the perspective of a 1-year extension.

    Salary and benefits are according to the Treaty for German public service
    (TVöD Bund) to a level of E13 with 75% working time (typically,
    approximately 42,000 EUR annual basic salary plus a potential 2,000 EUR
    annual bonus).

What we offer:

  • Unique theory/simulation capabilities
  • Modern laboratories with a wide range of experimental techniques
  • Supportive environment with experts for various scientific sub-fields
  • International and culturally diverse community
  • Location in the heart of Berlin with excellent public transport connections
  • Subsidized travel ticket
  • Possibility to participate in professional development programs

About PDI:

PDI is a globally recognized research institution specializing in the development of
novel functional materials through molecular beam epitaxy. Our work focuses on
both the fundamental physics and practical applications of functional hetero- and
nanostructures, superlattices, and custom-designed artificial materials. We place a
strong emphasis on exploring and leveraging their electronic and optical properties
for quantum technology applications. Additionally, we offer unique capabilities in
simulating the growth and characterization of novel materials using first-principles
and reactive potential approaches.

Inclusive & equal opportunity employer:

With approximately 100 employees and more than 15 nationalities, PDI is committed
to building a talented, inclusive, and culturally diverse workforce. We understand that
our shared future is guided by basic principles of fairness and mutual respect.
Among equally qualified applicants, preference will be given to candidates
from marginalized groups. As an equal opportunity and family-friendly
employer, we offer highly flexible employment conditions, such as flexible
working hours, parental leave, and home office, and we strive to create a
family- and life-conscious working environment.

How to apply:

  • Your documents should include
  • a dedicated cover letter
  • CV
  • diploma(s) and transcript(s)
  • publication list (if present)
  • contact information of two references

    Application deadline: 10. August, 2025. For more information about the project, please contact Prof. Nadire Nayir –
    nayir@pdi-berlin.de.