Transforming Photocatalytic g‐C3N4/MoSe2 into a Direct Z‐Scheme System via Boron‐Doping: A Hybrid DFT Study

• Published in: ChemSusChem Vol. 13; no. 18; pp. 4985 - 4993
• Main Authors: Ai, Changzhi, Li, Jin, Yang, Liang, Wang, Zhipeng, Wang, Zhao, Zeng, Yamei, Deng, Rong, Lin, Shiwei, Wang, Cai‐Zhuang
• Format: Journal Article
• Language: English
• Published: Weinheim Wiley Subscription Services, Inc 18.09.2020
• Subjects: Absorption spectra; Alignment; B doping; Boron; Carbon nitride; Charge density; Charge distribution; Density distribution; Density functional theory; Direct Z scheme; Doping; Electric fields; Electromagnetic absorption; Energy bands; g-C3N4; Heterojunctions; Molybdenum compounds; MoSe2; Oxidation; Photocatalysis; Photocatalysts; Work functions
• ISSN: 1864-5631; 1864-564X
• DOI: 10.1002/cssc.202001048

Z‐scheme photocatalytic systems are an ideal band alignment structure for photocatalysis because of the high separation efficiency of photo‐induced carriers while simultaneously preserving the strong reduction activity of electrons and oxidation activity of holes. However, the design and constructio...