PhD Student - Computational design of advanced hybrid group III-V compounds

About the position

PhD-Student (m/f/d) – Computational design of advanced hybrid group III-V compounds

We are excited to announce a PhD position in the field of computational materials science, focusing on the cutting-edge research of group III-V compounds. These materials are pivotal in various industrial applications, yet significant challenges remain in understanding their synthesis, properties, and performance at the atomic level. Computational modeling is a key tool in bridging these gaps.

This project will center on employing Density Functional Theory (DFT) and Reactive Force Field (ReaxFF) methods to investigate the molecular beam epitaxy growth and characterization of group III alloys, e.g. Al, Ga, In, and Sc, and their respective group V compounds.

Project aims to:

• Establish correlations between synthesis parameters and fundamental solid-state phenomena in group III alloys and their group V compounds.
• Develop innovative computational methods for stabilizing energetically unfavorable phases.
• Identify and design new materials with optimized optical, electrical, and structural properties.

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’re passionate about computational materials science and excited to drive groundbreaking research, seize this opportunity to push the boundaries of discovery and innovation with us.

For more information about the project, please contact Prof. Nadire Nayir .

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.

ReaxFF Force Fields: 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 degree in materials science, chemistry, 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.

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.
• A subsidized travel ticket.
• Possibility to participate in professional development programs.

Position and salary

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. An annual basic salary plus and annual bonuses based on TVöD Bund are possible.

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

Please upload your application by October 1, 2024 . Your documents should include:

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

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