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Since hydrogen fuel involves the highest energy density among all fuels,production of this gas through the solar water splitting approach has beensuggested as a green remedy for greenhouse environmental issues due toextensive consumption of fossil fuels. Low dimensional materials possessing alarge surface-to-volume ratio can be a promising candidate to be used for thephotocatalytic approach. Here, we used extensive first principles calculationsto investigate the application of newly fabricated members of two dimensionalcarbon nitrides including tg-C3N4, hg-C3N4, C2N, and C3N for water splitting.Band engineering via n-type, p-type, and isoelectronic doping agents such as B,N, P, Si, and Ge was demonstrated for tuning the electronic structure;optimizing solar absorption and band alignment for photocatalysis. Pristinetg-C3N4, hg-C3N4, and C2N crystals involve bandgaps of 3.190 eV, 2.772 eV, and2.465 eV, respectively, which are not proper for water splitting. Among thedopants, Si and Ge dopants can narrow the band gap of carbon nitrides about 0.5- 1.0 eV, and also increase their optical absorption in the visible spectrum.This study presents the potential for doping with isoelectronic elements togreatly improve the photocatalytic characteristics of carbon nitridenanostructures.

Band Engineering of Carbon Nitride Monolayers by N-type, P-type, and Isoelectronic Doping for Photocatalytic Applications