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2D Hexagonal Boron Nitride/Cadmium Sulfide Heterostructure as a Promising Water‐Splitting Photocatalyst
Author(s) -
Wang Guangzhao,
Zhi Yan,
Bo Maolin,
Xiao Shuyuan,
Li Yue,
Zhao Wenxi,
Li Yadong,
Li Yang,
He Zelong
Publication year - 2020
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201900431
Subject(s) - heterojunction , materials science , water splitting , cadmium sulfide , band gap , hexagonal boron nitride , photocatalysis , optoelectronics , photocatalytic water splitting , boron nitride , nanotechnology , graphene , chemistry , catalysis , metallurgy , biochemistry
This research calculates the structural, optical, and electronic properties of original and strained hexagonal boron nitride/cadmium sulfide (h‐BN/CdS) heterostructures using a hybrid density functional method. The electron transfer from CdS to h‐BN sheet leads to the formation of electric field across the interface, which is beneficial for efficient separation of electron–hole pairs. The bandgaps of heterostructures decrease with the increase in the strain. In addition, biaxial strain can obviously tune the bandgaps and band alignments of h‐BN/CdS heterostructures. The heterostructures in the strain range from 0% to 6% possess suitable bandgaps for visible light utilization and appropriate band alignments for spontaneous production of hydrogen and oxygen. Especially, the original, −2% strained, and 2% strained h‐BN/CdS heterostructures can be easy to form due to the negative interface formation energy. The original and 2% strained h‐BN/CdS heterostructures are potential candidates as water‐splitting photocatalysts.