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Zhou, Si Dr.

Faculty Member

  • VC Fellow - Institute for Superconducting and Electronic Materials 2019 - 2022

Overview


My research focuses on computer-aided exploration and design of low-dimensional materials including nanoclusters, 1D nanowires and nanotubes, 2D materials, and their heterostructures, using advanced theoretical modeling approaches such as density functional theory, molecular dynamics simulations and Monte Carlo method, and exploit these novel nanomaterials for electronics, spintronics, energy conversion and storage, and environmental applications.

Research Overview


  • My research interest is to design functional materials for technological applications by using advanced modelling approaches, including density functional theory (DFT) calculations, molecular dynamics (MD) simulations, time-dependent DFT, and ab initio non-adiabatic molecular dynamics (NAMD) simulations for exploring both static and dynamic structural and electronic properties of materials. I also develop Monte Carlo methods and microkinetic models for simulating the kinetics of chemical reactions, as well as genetic algorithms for global-minimum search of low-dimensional materials. These predicted low-dimensional materials will be exploited for energy conversion and storage, including photo- and electro-catalysts for CO2 reduction, N2 fixation and water splitting for H2 production, electrode materials for metal-sulfur batteries, metal-ion batteries, and metal-air batteries. 

Selected Publications


Keywords


  • low-dimensional materials; first principles calculations; energy conversion and storage

Full Name


  • Si Zhou

Mailing Address


  • Squires Way, North Wollongong

    Wollongong

    NSW

    2500

    Australia

Web Of Science Researcher Id


  • P-6339-2016

Research Overview


  • My research interest is to design functional materials for technological applications by using advanced modelling approaches, including density functional theory (DFT) calculations, molecular dynamics (MD) simulations, time-dependent DFT, and ab initio non-adiabatic molecular dynamics (NAMD) simulations for exploring both static and dynamic structural and electronic properties of materials. I also develop Monte Carlo methods and microkinetic models for simulating the kinetics of chemical reactions, as well as genetic algorithms for global-minimum search of low-dimensional materials. These predicted low-dimensional materials will be exploited for energy conversion and storage, including photo- and electro-catalysts for CO2 reduction, N2 fixation and water splitting for H2 production, electrode materials for metal-sulfur batteries, metal-ion batteries, and metal-air batteries. 

Selected Publications


Keywords


  • low-dimensional materials; first principles calculations; energy conversion and storage

Full Name


  • Si Zhou

Mailing Address


  • Squires Way, North Wollongong

    Wollongong

    NSW

    2500

    Australia

Web Of Science Researcher Id


  • P-6339-2016

Geographic Focus