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Andriy Zhugayevych

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.

  • 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)
  • 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
Research Scientist
Olga Mazaleva
Research Intern

ФИО: Жугаевич Андрей Яремович

Занимаемая должность (должности): Старший Преподаватель

Преподаваемые дисциплины: Химия материалов

Ученая степень: Кандидат физико-математических наук, 2007, Институт физики, Киев, Украина

Ученое звание (при наличии): нет

Наименование направления подготовки и/или специальности: Физика

Данные о повышении квалификации и/или профессиональной переподготовке (при наличии): нет

Общий стаж работы: 14 лет

Стаж работы по специальности: 14 лет