Materials and Energy

Division research focus

This division focuses on exploring novel functional materials for mechanical, electronic, optoelectronic and energy related applications and unraveling their underlying physics and chemical process. We perform quantum mechanical calculations and beyond to test fundamental theories by using high performance computers and provide useful insights, fresh perspective and new design principles to accelerate the scientific discovery of innovative functional materials.


Division Research Areas
  • ·  Materials and Properties

    Our research covers various cutting-edge material systems, including: photovoltaic materials, photocatalyst, battery, hydrogen storage, thermal storage, thermoelectric, light-emitting, transparent conducting, high-performance amorphous, and low dimensional or other quantum materials. We systematically study their crystal structures and stabilities, electronic and phonon band structures, optoelectronic properties, defect and doping properties, transport properties, magnetic properties, interface properties and mechanical properties.


  • ·  Research Activities

    Our recent studies focus on:

        ·Theory of complex semiconductor materials

        ·Theory of 2D optoelectronic materials

        ·Surface and interface physics and chemistry

        ·Excited states and carrier dynamics of nano materials

        ·Effects of radiation on material properties and device stability

        ·Design of energy storage materials with high capacity and stability

        ·Amorphous materials and physics towards high performance disorder materials

        ·Design of new functional materials through material genome techniques

        ·Topological materials with exotic physics properties


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