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Abstract:
In this work, we systematically study the electronic band structures of fluorine-passivated graphdiyne nanoribbons (F_GDYNRs) doped with BN pairs using first-principles density functional theory calculations. The calculation results show that that fluorine passivation and heteroatom doping play different roles in modifying the electronic structures of F_GDYNRs. The former helps lower the position of the valence band of the graphdiyne nanoribbons (GDYNRs) while the latter significantly opens the band gap of GDYNRs. The doped F_GDYNRs have direct band gaps of 1.8-2.9 eV, and their valence and conduction bands perfectly straddle both the oxidation and reduction potential of water. This work demonstrates that F_GDYNRs, via doping with BN pairs, possess high catalytic activity for water splitting, which will shed light on the design of metal-free low-dimensional photocatalysts.
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN: 1463-9076
Year: 2020
Issue: 46
Volume: 22
Page: 26995-27001
2 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
ESI HC Threshold:160
JCR Journal Grade:1
CAS Journal Grade:2
Cited Count:
WoS CC Cited Count: 12
SCOPUS Cited Count: 13
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 1
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