Investigating and comparing structural, electronic and optical properties of χ3-Borophene in monolayer, nanoribbon and nanotube modes as a transparent metal. (January 2021)

• Record Type: Journal Article
• Authors: Fazilaty, Mohamad; Pourahmadi, Majid; Shayesteh, Mohammad Reza; Hashemian, Saeedeh
• Is Part Of: Journal of physics and chemistry of solids. Volume 148(2021)
• Publication Date: 2021-01
• Subjects: Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2020.109683
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: The density functional theory (DFT) was adopted to investigate the electronic, structural, and optical properties of χ3-borophene monolayer, borophene nanoribbons, and borophene nanotubes. The effect of oxidation on the stability of borophene was also studied. The cohesive energy of oxidized borophene (25% O-defected), χ3-borophene nanoribbon (BNR), zigzag (12, 0) and (16, 0) and armchair (6, 6) and (8, 8) BNTs were compared. We found that the adsorption of oxygen on the boron ML is barrierless, and this reduces stability because any changes trying to buckle the structure lower its stability. The material had a very high optical transparency that makes it a very good candidate in photovoltaic and touch screen applications. It was shown that zigzag BNTs have a 100% optical transmission in visible, UV, and portions of the IR spectrum. Moreover, a considerable decrease in the absorption coefficient of zigzag nanotubes was observed compared to the monolayer. Highlights: The effect of oxidation on the stability of borophene was studied, We concluded that the adsorption of oxygen on boron ML is barrierless. Any changes trying to buckle the structure lower the stability. The material has a high optical transparency, thus becoming a good candidate in photovoltaic and touch screen applications. The refractive index is below unity for a wide range of energy in (0, 6), (0, 8) BNTs, indicating superluminosity.