Research

Research Interests

• Our research focuses on the first principles calculations on electronic structure and excited carrier dynamics in different condensed matter systems.

• Our goal is to understand the behavior of electrons in multiscale, including time, energy, real and momentum space.

Research Highlights

Superatom state and nearly free electron state of low dimentional materials

• Electronic structure of C₆₀
  Five/six-membered ring of 𝛑-bonds

  

  

  • Atomlike, Hollow-core-bound Molecular Orbitals of C₆₀. Science 320, 359 (2008)

• Origin of superatom state and nearly free electron state
  The superatom state originates the image state of the graphene. The graphene can be rolled into a nanotube, forming a dipole moment which binds the electronic state.

  

  • Electronic Potential of a Chemisorption Interface. Phys. Rev. B 78, 085419 (2008)
  • The Superatom States of Fullerenes and Their Hybridization into the Nearly Free Electron Bands of Fullerites. ACS Nano 3, 653 (2009)
  • Image Potential States in Graphene. Phys. Rev. B. 80, 121408 (2009)
  • Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes. Nano Lett. 10, 4830 (2010)
  • The Electronic Properties of Superatom States of Hollow Molecules. Acc. Chem. Res. 44, 360 (2011)

• Tunning of superatom state
  The energy of a superatom state is usually high and we can tune it by:

  

  • The Superatom States of Fullerenes and Their Hybridization into the Nearly Free Electron Bands of Fullerites. ACS Nano 3, 653 (2009)
  • Superatom Orbitals of Sc₃N@C₈₀ and Their Intermolecular Hybridization on Cu(110)-(2x1)-O Surface. Phys. Rev. B 81, 085434 (2010)
  • Current-driven Dynamics in Molecular Junctions: Endohedral Fullerenes. ACS Nano 10, 7858 (2011)
  • Band Formation in a Molecular Quantum Well via 2d Superatom Orbital Interactions. Phys. Rev. Lett. 109, 266802, (2012)

Principle of photocatalysis on TiO₂ surface

• Wet electron state: the lowest electron transfer pathway at TiO2/molecule interface

  

  • Wet Electrons at the H₂O/TiO₂(110) Surface. Science 308, 1154 (2005)
  • Interplay Between Hydrogen Bonding and Electron Solvation on Hydrated TiO₂(110). Phys. Rev. B 73, 195309 (2006)
  • Theoretical Study of the Molecular and Electronic Structure of Methanol on a TiO₂(110) Surface Phys. Rev. B 80, 235416 (2009)

• Decay of wet electron: proton-coupled charge transfer.

  

  • Ultrafast Interfacial Proton-coupled Electron Transfer. Science 331, 1436 (2006)
  • Solvated Electrons on Metal Oxide Surfaces. Chem. Rev. 106, 4402 (2006)
  • Ultrafast Interfacial Proton-coupled Electron Transfer. Chem. Rev. 110, 7082 (2010)

• A new structure model of the anatase TiO₂(001) surface (1×4) reconstruction.

  

  • Role of Point Defects on the Reactivity of Reconstructed Anatase Titanium Dioxide(001) Surface. Nature Commu. 4, 2214 (2013)

Design of nano device based on single-molecule

• device based on single-molecule

  

  • Theoretical Study of Small Two-dimensional Gold Clusters. Phys. Rev. B 67, 085404 (2003)
  • Unveiling Metal-cage Hybrid States in a Single Endohedral Metallofullerene. Phys. Rev. Lett. 91, 185504 (2003)
  • Single C₅₉N Molecule as a Molecular Rectifier. Phys. Rev. Lett. 95, 045502 (2005)
  • A Molecular Switch Based on Current-driven Rotation of an Encapsulated Cluster within a Fullerene Cage. Nano Lett. 11, 5327 (2011)
  • A Multi-state Single-molecule Switch Actuated by Rotation of an Encapsulated Cluster within a Fullerene Cage. Chem. Phys. Lett. 552, 1 (2012)

• Non-nuclear electron transport channels in graphane nanotube.

  

  • Non-nuclear Electron Transport Channels in Hollow Molecules. Phys. Rev. B 90, 075412 (2014)

• (left) Energy level matching of C6F6 adsorbed on metal surface
  (right) Single-molecule switch of Sc₃N@C₈₀.

  

  • Molecular Electronic Level Alignment at Weakly Coupled Organic Film/Metal Interfaces. ACS NANO, 8, 10988 (2014)
  • A Molecular Switch Based on Current-driven Rotation of an Encapsulated Cluster within a Fullerene Cage. Nano Lett. 11, 5327 (2011)
  • A Multi-state Single-molecule Switch Actuated by Rotation of an Encapsulated Cluster within a Fullerene Cage. Chem. Phys. Lett. 552, 1 (2012)

Non-adiabatic molecular dynamics

• Ultrafast Dynamics of Photon-Generated Holes at a CH₃OH/TiO₂ Rutile Interface

  

  • Ultrafast Dynamics of Photon-Generated Holes at a CH₃OH/TiO₂ Rutile Interface. J. Am. Chem. Soc. (2016)

• Phonon assisted ultrafast interlayer charge transfer at MoS₂/WS₂

  

  • Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface Nano Lett., 17, 6435, (2017)

• Plasmonic Coupling at metal/semiconductor interface

  

  • S. Tan, et al., J. Zhao, H. Petek* Nat. Photo., 11, 806 (2017)*

• Coherent Electron Transfer at the Ag/Graphite Heterojunction Interface

  

  • S. Tan, et al., J. Zhao, H. Petek* Phys. Rev. Lett., 120, 126801 (2018)*

• Delocalized Impurity Phonon Induced Electron−Hole Recombination in Doped Semiconductors

  

  • Nano Lett., 18, 1592, (2018)

• Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

  

  • WIREs Computational Molecular Science , e1411, (2019)

• Dynamics of single-molecule dissociation by selective excitation of molecular phonons

  

  • Phys. Rev. Lett. , 123, 246804, (2019)

• Soft Lattice of Halide Perovskites Explains High Defect Tolerance Towards Electron-Hole Recombination

  

  • Sci. Adv. , 6, eaaw7453, (2020)

• CO₂ Photoreduction on Metal Oxide Surface is Driven by Transient Capture of Hot Electrons: Ab initio Quantum Dynamics Simulation.

  

  • J. Am. Chem. Soc. , 142, 3214, (2020)

• Real-time GW-BSE Investigations on Spin-Valley Exciton Dynamics in Monolayer Transition Metal Dichalcogenide.

  

  • Sci. Adv. , 7, eabf3759, (2021)

• Ultrafast Charge Transfer Coupled to Quantum Proton Motion at Molecule/Metal Oxide Interface

  • [Sci. Adv. in press]

• Publications

Fundings