The development of new efficient and cheap photocatalyst for water splitting is essential for industry and provides key advances in next-generation photocatalytic solutions of economic value. It is known that for any potential photocatalyst the magnitude of the band gap and the respective energy levels of the conduction (CB) and valence band (VB) are very important.Density functional theory (DFT) using the range separated hybrid functional HSE06 was applied for designing more efficient melem based g-C3N4[1] photocatalyst for hydrogen evolution reaction for overall water splitting by lowering the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) band gap and expanding the light absorption further into the visible range of the electromagnetic spectrum. For understanding the structure and stability of the semiconductor two types of stacking will be introduced (AA and AB) similar to the one of the graphitic phase. In addition to that, different polymers and co-polymers[2] were modeled starting from the ideal melem based g-C3N4 with N/C ratio of 1.33 and its further modification that shows clear relation between the band gap structure and the N/C ratio. The surface modification with various novel co-polymers tunes the band-gap close to the ideal water splitting band gap of 2.1 eV and introduces the trends that lead to it.The importance of the electronic levels in comparison with the H2O electrochemical potential will be discussed as well as the localized nature of the photo produced electron holes and the evaluation of their transport.  Acknowledgment : Financial support from Award No. UK-C0017 of King Abdullah University of Science and Technology (KAUST) and the TGE RMN THC Fr3050 for conducting the research is gratefully acknowledged.[1] Xinchen Wang, Kazuhiko Maeda, Arne Thomas, Kazuhiro Takanabe, Gang Xin, Johan M. Carlsson, Kazunari Domen and Markus Antonietti, Nature mater. 8, 2009 , 76-80[2] Sheng Chu, Ying Wang, Yong Guo, Jianyong Feng, Cuicui Wang, Wenjun Luo, Xiaoxing Fan, and Zhigang Zou, ACSCatal 3, 2013 , 912-919

Tuning the band gap of �g-C<sub>3</sub>N<sub>4</sub>� close to the ideal water splitting one by first principal calculations

247th National Meeting (2014)

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Tuning the band gap of �g-C3N4� close to the ideal water splitting one by first principal calculations

Tuning the band gap of �g-C₃N₄� close to the ideal water splitting one by first principal calculations