Stress and defects cooperatively regulate the photocatalytic performance of AlN bulk phase materials. (5th May 2023)

• Record Type: Journal Article
• Authors: Yan, Weiyin; Zhao, Guoxiang; Wang, Zirui; Yan, Yayu; Chen, Shu-Mei; Li, Qiao-Hong; Zhang, Jian
• Is Part Of: International journal of hydrogen energy. Volume 48:Number 39(2023)
• Page Start: 14707
• Page End: 14716
• Publication Date: 2023-05-05
• Subjects: AlN -- Co-doping -- Biaxial stress -- First principles -- Water splitting; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2022.12.357
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: Due to the wide bandgap width, the lack of oxidation capacity, high carrier recombination rate and limited solar absorption seriously inhibit the photocatalytic activity of pure AlN. Using first principles, we report an efficient method, nonmetal-nonmetal (C–F and B–O) passivation co-doping and H interstitial synergistic biaxial stress action, to solve all the above problems in AlN. We found that by applying appropriate tensile strain, Al36 N34 CN1 FN3 H and Al36 N34 BN1 ON3 H doped structures can reduce the band gap and make the UV absorption edge redshift. The electron and hole can be separated quickly, and Al36 N34 CN1 FN3 H has better photocatalytic activity. It can also raise the potential of CBM and VBM to generate hydrogen and oxygen spontaneously and is beneficial to broadening the absorption range of sunlight. Through the theoretical evaluation of HER and OER activities of Al36 N34 CN1 FN3 H, we found that Al36 N34 CN1 FN3 H is suitable to be a good catalyst for the photocatalytic reaction. Our results are helpful for the design of high-efficiency sunlight responsive AlN photocatalysts for solar water splitting. Graphical abstract: Image 1 Highlights: Accelerate the separation of electron and hole. Reduce band gap and UV absorption edge redshift. Raise the potential of CBM and VBM to generate hydrogen and oxygen spontaneously.