PhD Student - Computational synthesis and characterization of metal oxides

P h.D student (m/f/d) – Computational synthesis and characterization of metal oxides grown by hybrid molecular beam epitaxy

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 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.

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.

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:
P resent 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.

• 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.
• 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

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.

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.

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.

Please upload your application by October 1, 2024 .
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