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Fig. 5 | Nanoscale Research Letters

Fig. 5

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

Fig. 5

3D Charge density differences for (a1) CNT(5,0)/BP, (b1) CNT(6,0)/BP, (a2) CNT(9,0)/BP, and (b2) CNT(10,0)/BP. The yellow and blue represent charge accumulation and depletion, respectively; the isovalue is 0.0015 e/Å3 (c1). (c2) Profile of the planar averaged self-consistent electrostatic potential for the (a1) CNT(5,0)/BP, (b1) CNT(6,0)/BP, (a2) CNT(9,0)/BP, and (b2) CNT(10,0)/BP as a function of position in the z-direction. (d1), (d2) Profile of the planar averaged charge density difference for the (a1) CNT(5,0)/BP, (b1) CNT(6,0)/BP, (a2) CNT(9,0)/BP, and (b2) CNT(10,0)/BP as a function of position in the z-direction. The horizontal dashed line is the position of both the bottom layer of the CNT surface and the top p atom in monolayer BP

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