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Investigating the electronic and nonlinear optical properties of fullerene by substituting N, P, As, and Sb in the lattice structure: a DFT study

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Abstract

In this article, we used density functional theory (DFT) to investigate the structural, electronic and nonlinear optical properties of N, P, As and Sb doped fullerene. The average polarizability and hyperpolarizability is significantly improved when these impurities are substituted individually in the (C60) lattice structure. The maximum hyperpolarizability is calculated for N-doped fullerene (3541.27 au) followed by P-doped fullerene (259.71 au), As-doped fullerene (102.52 au) and Sb-doped fullerene (32.06 au). A similar trend is observed and the polarizability is found to decrease monotonically. Both the polarizability and hyperpolarizability values are found to decrease with an increasing energy gap of the doped fullerene. N-Doped fullerene has the lowest energy gap (1.28 eV) followed by P-doped fullerene (1.94 eV), As-doped fullerene (2.02 eV) and Sb-doped fullerene (2.10 eV). The lowest energy gap minimizes the excitation energy and thus improves the nonlinear optical response. From the calculation of time-dependent-DFT (TD-DFT), it is observed that the maximum absorption wavelength of N-doped fullerene, which is about 830 nm, is shifted towards the longer wavelength at the infrared region in the case of P, As, and Sb-doped fullerenes. The results obtained through this study will help encourage the potential utilization of the metal-free doped-fullerene systems as a form of unique optical devices, thermal radiation detector, etc.

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Acknowledgements

The author would like to extend his sincere appreciation to the Physical Sciences Division, Institute of Advanced Study in Science and Technology (An Autonomous Institute under DST Govt. of India) and Department of Applied Sciences, Gauhati University for providing the computing facility for the simulation and their generous support. The author would also like to acknowledge the Director of Gauhati University Institute of Science and Technology, head, Dept. of Applied Sciences, Gauhati University and MHRD, Govt. of India, for offering Research Assistantship under TEQIP-III Project.

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Authors and Affiliations

  1. Physical Science Division, Department of Applied Sciences, Gauhati University, Guwahati, Assam, 781014, India

    Samir Thakur & Sankar M. Borah

  2. Department of Physics, Science College, BTC, Kokrajhar, Assam, 783370, India

    Ashok Singh

  3. Physical Sciences Division, Institute of Advanced Study in Science Technology, Paschim Boragaon, Garchuk, Guwahati, Assam, 781035, India

    Nirab C. Adhikary

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  1. Samir Thakur
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Thakur, S., Borah, S.M., Singh, A. et al. Investigating the electronic and nonlinear optical properties of fullerene by substituting N, P, As, and Sb in the lattice structure: a DFT study. Appl. Phys. A 126, 130 (2020). https://doi.org/10.1007/s00339-020-3300-7

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