DESIGN OF HIGH EFFICIENT PHOTOCATALYSTS BY FIRST-PRINCIPLES CALCULATIONS
Update: 2014-12-30 18:33:47      Author: yangjuan@csrc.ac.cn

Solar energy is an ideal source of energy and converting sunlight into chemical fuels has been widely regarded as a promising green and sustainable approach to overcome the traditional supply of fossil fuels and their associated environmental issues. The key area for solar-to fuel conversion is to design the stable and high efficient photocatalysts. In order to improve the efficiency of photocatalysts, the morphology, size, and the electronic structure of the photocatalysts are explored.

Recently, a group of CSRC, led by Dr. Li-Min Liu, carried out first-principles calculations to design the novel photocatalysts, along with the collaboration with the experimental groups. Firstly, they examined the structural and electronic properties of 81 single layer structures for the 27 zinc-blende (ZB) materials with the constitutional formula, and the results shows that the stable singlelayer ZB structures exhibit versatile electronic properties, such as tunable band gaps, strong optical absorption in the solar spectrum and suitable band edge positions. Following this, they reveals that although GaN and AlN monolayers retain the indirect band gap of bulk, MoS2–AlN and MoS2–GaN heterostructures have suitable direct gaps, excellent electron–hole separation and fascinating visible light adsorption, which is promising for solar energy applications. Thirdly, they explored the doping effect on the TiO2, and they suggest that doping TiO2 with carbonate can effectively reduce the bandgap of TiO2, thus making TiO2 photoactive in the visible region of the solar spectrum.


This research was also supported by NSFC.


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