Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study
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nanomaterials-10-00440.pdf
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Author(s)
Amiri, Mehran
Beheshtian, Javad
Shayeganfar, Farzaneh
Faghihnasiri, Mahdi
Shahsavari, Rouzbeh
Ramazani, Ali
Ramazani, Ali
Date Issued
February 2020
Journal
Nanomaterials
Publisher
Multidisciplinary Digital Publishing Institute
Citation
Amiri, Mehran, et al. "Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study." Nanomaterials, 10 (February 2020): 440. © 2019 The Author(s).
Version
Final published version
Abstract
Two-dimensional hexagonal boron nitride (hBN) is an insulator with polar covalent B-N bonds. Monolayer and bilayer pentagonal BN emerge as an optoelectronic material, which can be used in photo-based devices such as photodetectors and photocatalysis. Herein, we implement spin polarized electron density calculations to extract electronic/optical properties of mono- and bilayer pentagonal BN structures, labeled as B[subscript 2]N[subscript 4] , B[subscript 3]N[subscript 3] , and B[subscript 4]N[subscript 2]. Unlike the insulating hBN, the pentagonal BN exhibits metallic or semiconducting behavior, depending on the detailed pentagonal structures. The origin of the metallicity is attributed to the delocalized boron (B) 2p electrons, which has been verified by electron localized function and electronic band structure as well as density of states. Interestingly, all 3D networks of different bilayer pentagonal BN are dynamically stable unlike 2D structures, whose monolayer B[subscript 4]N[subscript 2] is unstable. These 3D materials retain their metallic and semiconductor nature. Our findings of the optical properties indicate that pentagonal BN has a visible absorption peak that is suitable for photovoltaic application. Metallic behavior of pentagonal BN has a particular potential for thin-film based devices and nanomaterial engineering.
MIT Department
Massachusetts Institute of Technology. Department of Mechanical Engineering
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DOI of Published Version
https://doi.org/10.3390/nano10030440
