Blue phosphorene/Sc2CX2 (X = O, F) van der Waals heterostructures as suitable candidates for water-splitting photocatalysts and solar cells. Issue 10 (2nd September 2020)

• Record Type: Journal Article
• Authors: Li, Xiao-Hua; Wang, Bao-Ji; Wang, Guo-Dong; Ke, San-Huang
• Is Part Of: Sustainable energy & fuels. Volume 4:Issue 10(2020)
• Page Start: 5277
• Page End: 5283
• Publication Date: 2020-09-02
• Subjects: Renewable energy sources -- Periodicals; Fuel cells -- Periodicals; Electric batteries -- Periodicals; Electrochemistry -- Periodicals; 660.297
• DOI: 10.1039/d0se01097a
• Languages: English
• ISSNs: 2398-4902

Abstract

Abstract : Using DFT calculations, BlueP/Sc2 CX2 (X = O, F) heterostructures are found to have great potential in the field of solar energy applications. Abstract : Constructing two-dimensional (2D) van der Waals heterostructures with novel physical properties is regarded as a promising strategy to obtain desirable optoelectronic devices. Here, by systematic first-principles calculations, we demonstrate that the 2D blue phosphorene/Sc2 CX2 (X = O, F) van der Waals heterostructures are robust type-II band alignment semiconductors with an indirect band gap, and exhibit low exciton binding energies as well as having a strong light-harvesting ability in the UV-visible region. Remarkably, both are found to be potential photocatalysts for water splitting in acidic and/or neutral solutions. Interestingly, the external strain can significantly increase the power conversion efficiency (PCE) of the blue phosphorene/Sc2 CF2 heterostructure up to 20.87% (increased by 36%). These results indicate that the blue phosphorene/Sc2 CX2 heterostructures will have extensive application prospects in the field of solar energy utilization.