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Enhanced Photocatalytic Properties by Forming Tetragonal ZnX/PbO (X = S, Se) Hetero‐Bilayers: A Computational Prediction
Author(s) -
Zhou Jia,
Zhen Xiaofeng
Publication year - 2018
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201800046
Subject(s) - tetragonal crystal system , van der waals force , quasiparticle , work (physics) , materials science , computation , condensed matter physics , physics , thermodynamics , phase (matter) , computer science , quantum mechanics , molecule , superconductivity , algorithm
The formation of van der Waals hetero‐layered structure is a promising strategy to improve the performance of 2D materials in energy‐related applications that is superior to the individual components. In the current theoretical work, first‐principles calculations are employed to investigate novel tetragonal (t‐) ZnX/PbO (X = S, Se) hetero‐bilayers (BLs). The state‐of‐the‐art computations based on quasiparticle GW and Bethe–Salpeter equation have been used to calculate the electronic and optical properties of t‐ZnX/PbO BLs. It is found that the t‐ZnX/PbO BLs have a strong optical absorption in the solar spectrum, making them potentially good candidates for solar energy harvesting. In addition, first‐principles calculations also show there is a clear charge transfer from ZnX layer to PbO layer.