Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study

Amiri, Mehran; Beheshtian, Javad; Shayeganfar, Farzaneh; Faghihnasiri, Mahdi; Shahsavari, Rouzbeh; Ramazani, Ali

doi:10.3390/nano10030440

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Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study

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^2,3,*,

¹,

³ and

⁴

Department of Chemistry, Faculty of Science, Shahid Rajaee Teacher Training University, 16788-15811 Tehran, Iran

Department of Physics and Energy Engineering, Amirkabir University of Technology, 15916-39675 Tehran, Iran

Department of Civil and Environmental Engineering, Rice University, Houston, TX 77005, USA

⁴

Department of Mechanical Engineering, MIT, Cambridge, MA 02139, USA

Authors to whom correspondence should be addressed.

Nanomaterials 2020, 10(3), 440; https://doi.org/10.3390/nano10030440

Received: 20 January 2020 / Revised: 25 February 2020 / Accepted: 25 February 2020 / Published: 29 February 2020

(This article belongs to the Special Issue Computational Materials Design for Renewable Energy Applications)

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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_{2} N_{4}

B_{3} N_{3}

, and

B_{4} N_{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_{4} N_{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. View Full-Text

Keywords: mono/bilayer pentagonal BN; metallic behavior; optical properties; electronic properties

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MDPI and ACS Style

Amiri, M.; Beheshtian, J.; Shayeganfar, F.; Faghihnasiri, M.; Shahsavari, R.; Ramazani, A. Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study. Nanomaterials 2020, 10, 440. https://doi.org/10.3390/nano10030440

AMA Style

Amiri M, Beheshtian J, Shayeganfar F, Faghihnasiri M, Shahsavari R, Ramazani A. Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study. Nanomaterials. 2020; 10(3):440. https://doi.org/10.3390/nano10030440

Chicago/Turabian Style

Amiri, Mehran, Javad Beheshtian, Farzaneh Shayeganfar, Mahdi Faghihnasiri, Rouzbeh Shahsavari, and Ali Ramazani. 2020. "Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study" Nanomaterials 10, no. 3: 440. https://doi.org/10.3390/nano10030440

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Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study

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