期刊
RSC ADVANCES
卷 8, 期 34, 页码 18889-18895出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8ra03047b
关键词
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资金
- Fundamental Research Funds for the Central Universities [XDJK2017C062]
- Natural Science Foundation of Chongqing [CSTC-2011BA6004, CSTC-2008BB4253]
- National Natural Science Foundation of China [10904125, 11645002]
Two-dimensional (2D) hafnium disulfide (HfS2) has been synthesized and is expected to be a promising candidate for photovoltaic applications, and at the same time the hexagonal BN sheet (h-BN) and graphene-like C3N4 sheet (g-C3N4) have also been fabricated and are expected to be applied in photocatalysis. In this work, we employ hybrid density functional theory to investigate HfS2-based van der Waals (vdW) heterojunctions for highly efficient photovoltaic and photocatalytic applications. HfS2/h-BN and HfS2/g-C3N4 heterostructures with direct bandgaps and efficient charge separation are both typical type-II semiconductors and have potential as photovoltaic structures for solar power. Moreover, compared with h-BN and g-C3N4 single-layers, HfS2/h-BN heterostructures with 6% tensile strain and HfS2/g-C3N4 heterostructures with 9% tensile strain have moderate bandgaps, whose optical absorption is obviously enhanced in the ultraviolet-visible (UV-VIS) light range and whose bandedges are suitable for photocatalytic water splitting. HfS2/h-BN heterostructures with 6% applied strain, being different from HfS2/g-C3N4 heterostructures with 9% strain, possess a direct bandgap and show complete separation of the photoinduced electron-hole pairs. Thus the HfS2/h-BN heterojunction with 6% strain has bright prospects for use in visible light photocatalytic water splitting to produce hydrogen.
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