Using DFT with a corrected local-density functional, the authors identify gamma-C3N4 as optically promising for photocatalysis, but show it is dynamically unstable until compressed to 275 GPa, where its predicted water-splitting alignment improves.
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Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs
Using DFT with a corrected local-density functional, the authors identify gamma-C3N4 as optically promising for photocatalysis, but show it is dynamically unstable until compressed to 275 GPa, where its predicted water-splitting alignment improves.