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Table 1 The diameter, band gap Eg of pure CNTs and the formation energy (Ef), band gap Eg*, optical gap Eo, and interfacial spacing (d) of optimized CNT/BP composites

From: Monolayer Phosphorene–Carbon Nanotube Heterostructures for Photocatalysis: Analysis by Density Functional Theory

Hybrid Diameter
(Å)
E g
(eV)
E g a
(eV)
E o
(eV)
E f
(eV)
d
(Å)
Bader charge (e)
   BP CNT
CNT(10,0)/BP 7.83 0.834 0.863 0.83 − 1.697 2.931 0.142 − 0.142
aCNT(9,0)/BP 7.05 0 0.438 0.44 − 1.484 2.926 0.052 − 0.052
CNT(8,0)/BP 6.27 0.555 0.375 0.37 − 1.283 2.934 0.044 − 0.044
CNT(7,0)/BP 5.48 0.409 0.315 0.30 − 0.911 2.928 0.024 − 0.024
aCNT(6,0)/BP 4.70 0 0.218 0.21 − 0.982 2.907 0.009 − 0.009
CNT(5,0)/BP 3.92 0.136 0.190 0.17 − 0.849 2.891 0.008 − 0.008
aCNT(3,0)/BP 2.35 0 0.178 0.16 − 0.593 2.804 0.004 − 0.004
  1. Note: CNT marked with aindicates that the individual CNT is metallic