Research
CCMP Lab aims to understand and predict materials properties. We employ state-of-the-art computational quantum-mechanics methodologies based on density functional theory to explore the materials properties at the level of electrons and atoms. In particular, we have focused on quantum transport in nanosystems and defects in semiconductors, which are crucial in electronic applications.
There are also plenty of interesting phenomena in electronic excited states, where the density functional theory has failed. We have developed a computational method based on time-dependent density functional theory, and applied it to study the excited state dynamics in real-time.
Selective researches are shown below:
Excited state dynamics in materials
Carrier-Multiplication-Induced Structural Change during Ultrafast Carrier Relaxation and Nonthermal Phase Transition in Semiconductors, Phys. Rev. Lett. 117, 126402 (2016).
The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures, Nature Comm. 7, 11504 (2016).
Regulating energy transfer of excited carriers and the case for excitation-induced hydrogen dissociation on hydrogenated graphene, Proc. Natl. Acad. Sci. USA 110, 908 (2013).
Quantum Transport in Nanosystems
Localization and one-parameter scaling in hydrogenated graphene, Phys. Rev. B 81, 193412 (2010).
Electronic structure and transport properties of hydrogenated graphene and graphene nanoribbons, New J. Phys. 12, 125005 (2010).
Direct and defect-assisted electron tunneling through ultrathin SiO2 layers from first principles, Phys. Rev. B 77, 195321 (2008).
Defects in Semiconductors
Diffusion and thermal stability of hydrogen in ZnO, Appl. Phys. Lett. 92, 132109 (2008).
Effect of atomic-scale defects on the low-energy electronic structure of graphene : Perturbation theory and local-density-fuctional calculations, Phys. Rev. B 77, 115453 (2008).