First principles high throughput screening of oxynitrides for water-splitting photocatalysts

@inproceedings{Wu2012FirstPH,
  title={First principles high throughput screening of oxynitrides for water-splitting photocatalysts},
  author={Yabi Wu and Predrag Lazic and Geoffroy Hautier and Kristin A. Persson and Gerbrand Ceder},
  year={2012}
}
In this paper, we present a first principles high throughput screening system to search for new watersplitting photocatalysts. We use the approach to screen through nitrides and oxynitrides. Most of the known photocatalytic materials in the screened chemical space are reproduced. In addition, sixteen new materials are suggested by the screening approach as promising photocatalysts, including three binary nitrides, two ternary oxynitrides and eleven quaternary oxynitrides. 
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