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Photocatalysis at metal-semiconductor heterostructures: a theoretical study with TDDFT methods for open systems

xjin - Posted on 10 August 2017

Project Description: 

Photocatalysis on metal-semiconductor heterostructures has been widely explored by experimentalists. Photo-electronic conversion efficiency was greatly enhanced comparing with photo induced reaction on conventional semiconductor. We proposed to reveal the mechanism of hot-electron excitation and photo-electron injection from plasmonic metal to semiconductor, with our theoretical methods developed for the study of electronic excitation and carrier transport in open systems.

Researcher name: 
Xi Jin
Researcher position: 
Research Assistant
Researcher department: 
Department of Chemistry
Researcher email: 
xjin.xmu@gmail.com
Research Project Details
Project Duration: 
08/2017 to 09/2018
Project Significance: 
We expect to show the spatial distribution of hot-electron excitation and the following charge-injection process within 100 femtoseconds. And evaluate the appropriate Schottky barrier for different compositions.
Results Achieved: 
We have obtained the proper geometry of metal-semiconductor interface. We also proved the Schottky barrier could be well optimized for optical excitation with n-type doping.
Remarks: 
We believe the TD calculations developed in our group should be run effectively with HPC in HKU.