Atomistic modeling and theoretical investigation of interface properties in III-V/II-VI quantum dot heterostructures (M/F)

Job Description

Thesis Subject

The PhD will focus on theoretical modeling to support and interpret experimental findings. Using DFT simulations and atomistic modeling, the project will:
• Adapt absolute interface energy methods (originally for III-V/Si systems) to III-V/II-VI heterostructures.
• Investigate dislocation formation, strain relaxation, and electronic properties at the atomic scale.
• Validate theoretical predictions with experimental calorimetry data, ensuring a holistic understanding of QD interfaces.

Your Work Environment

Quantum dots (QDs) are semiconductor nanocrystals with size-tunable optoelectronic properties, enabling breakthroughs in photovoltaics, displays, and quantum technologies. However, their performance is often limited by interfacial defects such as dangling bonds, lattice mismatches, or poor ligand passivation which introduce trap states, energy barriers, and instability. These imperfections reduce efficiency in QD solar cells, disrupt charge balance in LEDs, and compromise long-term functionality in catalytic applications.
While advances in core/shell structures and ligand engineering have improved stability, precise control of QD interfaces remains a challenge. Addressing this requires a synergy of advanced characterization, atomistic modeling, and precision synthesis to unlock stable, efficient, and scalable QD-based devices.

This PhD project bridges the expertise of two leading groups:
• Alivisatos Group: Pioneers in colloidal QD synthesis, offering experimental insights into interface energetics via calorimetry and ligand chemistry.
• FOTON Institute: Renowned for atomistic modeling of semiconductor interfaces, specializing in first-principles calculations of absolute interface energies and dislocation effects.

Compensation and benefits

Compensation

2300 € gross monthly

Annual leave and RTT

44 jours

Remote Working practice and compensation

Pratique et indemnisation du TT

Transport

Prise en charge à 75% du coût et forfait mobilité durable jusqu’à 300€

About the offer

About the CNRS

The CNRS is a major player in fundamental research on a global scale. The CNRS is the only French organization active in all scientific fields. Its unique position as a multi-specialist allows it to bring together different disciplines to address the most important challenges of the contemporary world, in connection with the actors of change.

CNRS

The research professions