Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube

Abstract

In view of their intriguing structural and electrical properties, the linear and nonlinear optical (NLO) responses of six carbon nanotube (CNT) molecules substituted by nitrogen atoms at one end have been explored by using the CAM-B3LYP method. Molecules 1, 2 and 3 were obtained by increasing the lengths of the CNTs, and 1-Li, 2-Li and 3-Li were constructed by doping one Li atom into the N-substituted end of 1, 2 and 3 (mentioned above), respectively. Two effective approaches have been proposed to increase nonlinear optical properties(NLO): increasing the length of the CNT as well as doping one Li atom into the N-substituted end. The results show that both the linear polarizabilities (α(0)) and nonlinear first hyperpolarizabilities (β(tot)) values increase with increasing the lengths of the CNTs: 188 of 1 < 307 of 2 < 453 of 3 for α(0) and 477 of 1 < 2654 of 2 < 3906 au of 3 for β(tot). Significantly, compared with the non-doped CNTs, the β(tot) values are remarkably enhanced by doping one Li atom into the N-substituted end: 477 of 1 < 23258 of 1-Li, 2654 of 2 < 37244 of 2-Li, and 3906 of 3 < 72004 au of 3-Li. Moreover, the β(vec) values show a similar trend to the β(tot) values. Our results may be beneficial to experimentalists in exploring high-performance nonlinear optical materials based on CNT.

An External Electric Field Manipulated Second-Order Nonlinear Optical Switch of an Electride Molecule: A Long-Range Electron Transfer Forms a Lone Excess Electron Pair and Quenches Singlet Diradical

“…The Coulomb-attenuated hybrid exchange-correlation density functional (CAM-B3LYP) has been developed for long-range interaction and charge-transfer excitation systems recently. , CAM-B3LYP has been used for calculating the β 0 values for many electride molecule systems. ,,− …”

Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms

“…Therefore their definitions and concepts can be found in many papers [42][43][44]. It is important to note that these quantities can be expressed through x, y, z components as follows:…”

New Acceptor–Bridge–Donor Strategy for Enhancing NLO Response with Long-Range Excess Electron Transfer from the NH2...M/M3O Donor (M = Li, Na, K) to Inside the Electron Hole Cage C20F19 Acceptor through the Unusual σ Chain Bridge (CH2)4

“…For the calculations of hyperpolarizabilities, Nakano and co-workers pointed out that for a medium-size system, the BHandHLYP method can also reproduce the (hyper)polarizability values from the more sophisticated CCSD(T). , For many NLO systems, CAM-B3LYP also has been proved to be proper in calculating the hyperpolarizabilities. − Recently, the CAM-B3LYP method has been used satisfactorily in NLO research for alkali metal doped systems. ,− In this work, the CAM-B3LYP/6-311+G(d) method is chosen for the calculations of first hyperpolarizability and the vertical detachment energy VDE (representing the redox properties of excess electron) to show some physical properties, especially the order of the β 0 , and further get the relationship between structure and β 0 . For precise calculations on molecular (hyper)polarizabilities of no large systems, systematical research has been reported by G. Maroulis. − For electron transition properties, the transition energy Δ E (eV), the oscillator strength f 0 , and the difference of dipole moment Δμ (D) between the ground and the excited state are also calculated at the TD-CAM-B3LYP/6-311+G(d) level.…”