Electric Field as A Novel Switch to Enhance Optical Absorption Spectra of Defect Blue Phosphorene Thin-films
Main Article Content
Abstract
Improvement of the optical absorption coefficient is essential to enhance the light conversion efficiency of thin-film organic solar cells. Here we report the use of an external electric field as a novel switch to improve the optical absorption capacity of two-dimensional defect blue phosphorene (BlueP) systems. Using the density functional theory with van der Waals functionals, we investigate the structural, electronic, magnetic and optical absorption properties of the pristine, single-vacancy (SV) BlueP thin films, and a BlueP system absorbing a Vanadium adatom. We demonstrate that a SV BlueP layer would exhibit half-metallic and its absorption spectrum under an electric field parallel to the material plane is significantly enhanced in the ultra-violet region. More interestingly, when a Vanadium transition metal is absorbed on a pristine BlueP, the applied electric field perpendicular to the BlueP plane not only doubles the optical absorption coefficient, but also switches ON/OFF the magnetic moments of this system. The prominent red shift of the absorption spectra towards the visible light range under selected polarized directions paves a novel way to engineer solar cell devices with BlueP materials.
Keywords:
Optical properties, magnetic properties, two-dimensional blue phosphorene, solar cells.
References
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[9] W. Yu, Z. Zhu, C. Y. Niu, C. Li, J. H. Cho, Y. Jia, Dilute Magnetic Semiconductor and Half-Metal Behaviors in 3d Transition-Metal Doped Black and Blue Phosphorenes: A First-Principles Study, Nanoscale Research Letters, Vol. 11, No. 1, 2016, pp. 1-9, https://doi.org/10.1186/s11671-016-1296-x.
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pp. 12945-12952, https://doi.org/10.1021/acs.jpcc.7b03808.
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[18] C. Wang, Y. You, J. H. Choi, First-principles Study of Defects in Blue Phosphorene, Materials Research Express, Vol. 7, No. 1, 2020, https://doi.org/10.1088/2053-1591/ab59fc.
[19] K. D. Pham et al., Two-dimensional Blue Phosphorene–BAs vdW Heterostructure With Optical And Photocatalytic Properties: a First-principles Study, RSC Advances, Vol. 11, No. 21, 2021, pp. 13025-13029, https://doi.org/10.1039/D1RA00004G.
[20] M. Sun, J. P. Chou, A. Hu, U. Schwingenschlögl, Point Defects in Blue Phosphorene, Chemistry of Materials, Vol. 31, No. 19, 2019, pp. 8129-8135, https://doi.org/10.1021/acs.chemmater.9b02871.
[21] J. M. Vergara, E. Flórez, M. E. Mora-Ramos, J. D. Correa, Effects of Single Vacancy On Electronic Properties of blue-phosphorene nanotubes, Materials Research Express, Vol. 7, No. 1, 2020, pp. 15042, https://doi.org/10.1088/2053-1591/ab66a6.
[22] P. Srivastava, K. P. S. S. Hembram, H. Mizuseki, K. R. Lee, S. S. Han, S. Kim, Tuning the Electronic and Magnetic Properties of Phosphorene by Vacancies and Adatoms, The Journal of Physical Chemistry C, Vol. 119, No. 12, 2015, pp. 6530-6538, https://doi.org/10.1021/jp5110938.
[23] Z. Zhu, D. Tománek, Semiconducting Layered Blue Phosphorus: A Computational Study, Physical Review Letters, Vol. 112, No. 17, 2014, pp. 1-5, https://doi.org/10.1103/PhysRevLett.112.176802.
[24] M. U. Farooq, A. Hashmi, J. Hong, Ferromagnetism controlled by electric field in tilted phosphorene nanoribbon, Scientific Reports, Vol. 6, No. 1, 2016, p. 26300, https://doi.org/10.1038/srep26300.
[25] J. Chen, K. Ma, J. Xiao, L. Xu, X. Dai, Z. Wang, Modulation of the Electronic Properties of Blue Phosphorene/Stanene Heterostructures By Electric Field And Interlayer Distance, Results in Physics, Vol. 34, 2022, pp. 105252, https://doi.org/10.1016/j.rinp.2022.105252.
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[27] B. Huang, H. Xiang, J. Yu, S. H. Wei, Effective Control of the Charge and Magnetic States of Transition-Metal Atoms on Single-Layer Boron Nitride, Physical Review Letters, Vol. 108, No. 20, 2012, pp. 206802, https://doi.org/10.1103/PhysRevLett.108.206802.