Personal Websites

Andriy Zhugayevych

Assistant Professor
Center for Energy Science and Technology

My field of research is computational materials science and theoretical physics/chemistry with particular emphasis on study of functional organic and inorganic semiconductors and nanostructures with applications to optoelectronics and energy conversion and storage.

Research
Publications
Research Group
Teaching
Summary in Russian / Краткая справка

Modeling of materials and devices for energy conversion and storage (example, review)
Modeling of materials and devices for optoelectronics (example)
Organic electronics (example)
Developing methods for description of structural and electronics properties of materials (example)
Mathematical and computational physics and chemistry broadly defined (example)

1-year projects for students and researchers

Organic electronics: Design of biocompatible semiconductors (recent experiment)
Organic electronics: Explain puzzling optical properties (experiment)
Solar cells: Design of perovskite solar cells (recent experiment)
Rechargeable batteries: Design of metal-ion cathodes (plenty of experimental data)
Methods development: Solve Holstein Hamiltonian for molecular crystals

2-month research projects for MSc students

Rechargeable batteries
- Calculate average voltage (or full voltage profile) of a cathode
- Calculate ion diffusion barrier (or full diffusion path) in a cathode
- Calculate electronic structure of a solid electrolyte or cathode
- Simulate charge transfer between electrode and molecule in solvent using Pyxaid (reference)
Organic electronics
- Simulate structure of conducting polymer bundles for OFET
Inorganic electronics
- Simulate photoinduced structural changes in chalcogenides using Pyxaid (reference)
- Simulate extended defects in chalcogenides using DFT and DFTB+ (reference)
- Find transition pass for bond switching in chalcogenides using NEB (reference)
- Calculate properties of water molecules intercalated into a crystal (reference)
Computational chemistry
- Develop a force field for modeling structure of conducting polymers
Condensed matter theory
- Simulate charge transport in molecular crystals using a lattice model
Device modeling: Solar cells
- Optimize geometry of the heterojunction
- Review software for electronic device modeling
Software development: Materials Explorer – high-level access to materials database (example)
- Integrate with other databases (reference)
- Polymer fragments database (example)
- Solar cells database (reference)
Software development: Molecular modeling toolkit (MolMod)
- write a program identifying independent geometric parameters of a given molecule or crystal

See Google Scholar and CV

Dmitry Aksenov
Senior Research Scientist

Computational Chemistry and Materials Modeling

Survey of Materials

Introduction to Maple