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

Table 1 The diameter, band gap E_g of pure CNTs and the formation energy (E_f), band gap E_g^*, optical gap E_o, and interfacial spacing (d) of optimized CNT/BP composites

Hybrid	Diameter (Å)	E _g (eV)	E _g ^a (eV)	E _o (eV)	E _f (eV)	d (Å)	Bader charge (e)
Hybrid	Diameter (Å)	E _g (eV)			E _f (eV)	d (Å)	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