An ab-initio study of blue phosphorene monolayer: Electronic, vibrational and optical properties

Shaikh, Gaushiya A.; Raval, Dhara; Babariya, Bindiya; Gupta, Sanjeev K.; Gajjar, P. N.

doi:10.1016/j.matpr.2020.10.668

Cited by 4 publications

(4 citation statements)

References 12 publications

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“…[66] In addition, it exhibits high carrier mobility and excellent optical absorption capabilities. [67,68] The thermal conductivity can be tuned by strain or edge functionalizations. [69][70][71][72]…”

Section: The Structures and Properties Of Blue Phosphorenementioning

confidence: 99%

Synthesis of 2D Phosphorene: Current Status and Challenges

Ding,

Shao,

Yin

et al. 2024

Adv Funct Materials

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Phosphorene, a 2D(two‐dimensional) material, holds immense promise in various applications due to its unique properties. Here, a comprehensive overview of their recent synthesis progresses, with a specific focus on three phosphorene varieties: black phosphorene, blue phosphorene, and violet phosphorene is provided. Black phosphorene, given its versatile properties, is extensively studied, but the challenges persist in achieving scalable production with high quality and controllable thicknesses. The synthesis of blue phosphorene involves epitaxial methods but results in relatively small structures, limiting its practical applications. Notably, the successful synthesis of violet phosphorene remains limited, achieved only through mechanical and liquid‐phase exfoliation (LPE) methods. Despite significant progression in phosphorene synthesis, a critical need is emphasized for a cost‐effective and easily controllable method capable of efficiently managing the thickness of phosphorene. The challenges, such as scalability issues and the presence of impurities, highlight the complexity of phosphorene preparation methods. The review emphasizes the importance of continued scientific engagement to overcome these obstacles and advance the research topic. In essence, while phosphorene shows great potential, unlocking its full range of applications requires further research and innovation in synthesis methodologies.

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Section: The Structures and Properties Of Blue Phosphorenementioning

confidence: 99%

Synthesis of 2D Phosphorene: Current Status and Challenges

Ding,

Shao,

Yin

et al. 2024

Adv Funct Materials

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“…Song song đó, các mô phỏng nhiệt động học phân tử về các quá trình chuyển pha cho thấy, ngoài cấu trúc phosphorene đen, phosphorene còn tồn tại ở nhiều dạng thù hình khác nhau 8,9 và trong đó, cấu trúc phosphorene xanh (BlueP) được xem là cấu trúc ổn định nhất 9,10 . Năm 2016, Zhang và các cộng sự đã tổng hợp thành công BlueP bằng phương pháp lắng đọng chùm tia phân tử phosphorene đen trên đế Au (111) [11][12][13] , BlueP cũng được dự đoán sẽ trở thành một ứng cử viên sáng giá cho loại vật liệu bán dẫn thấp chiều với hàng loạt các ứng dụng tiềm năng trong thiết bị nano quang điện tử trong tương lai gần [14][15][16][17] . BlueP có cấu trúc tổ ong lục giác điển hình tựa graphene nhưng BlueP vượt trội hơn graphene về khả năng truyền dẫn điện tử với độ rộng vùng cấm xấp xỉ 2,0 eV 5 .…”

Section: Mở đầUunclassified

Optoelectronic properties of blue phosphorene quantum dots: A first principles study

Dang,

Nguyễn Võ,

Nguyễn Thị

et al. 2022

Sci. Tech. Dev. J. - Nat. Sci.

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In this research, we used first principles methods with density functional theory (DFT) to evaluate simultaneously the electronic and optical properties of defect-free and single-vacancy blue phosphorene quantum dots. We used the generalized gradient approximation of the Perdew-Burke-Ernzerhof (PBE) functional as exchange-correlation functional. We have shown that the band gaps of these quantum dots can be varies in between 2.56 eV and 2.80 eV and the band gap decreases with increasing the system sizes. In the presence of single vacancy, the band gap significantly shrinks resulting from the shift of the conduction band towards the valence band. We also observed additional polaron states close to the Fermi level, indicating the existence of dangling bonds being established by the unbalanced charge Phosphorous atoms surrounding the defect sites. The absorption coefficent increased noticably in the visible light range. The appearance of the polaron states resulted in newly formed absorption peaks in the visible light range. Our results showed the clear effect of defect on light conversion efficiency of solar panels embedding blue phosphorene quantum dots.

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“…On the other hand, theoretical studies employing different approaches have been more abundant in the literature. To cite a couple of recent examples, Shaikh et al conducted first principles calculations of its electronic, optical and vibrational properties [11], and a simulation in the same spirit proposed to employ monolayer BP as a high-mobility channel, while bilayers of BP would serve as metallic electrodes, in a model for junction-free field-effect transistor [12].…”

Section: Introductionmentioning

confidence: 99%

Properties of Blue Phosphorene Nanoribbon-P3HT Polymer Heterostructures: DFT First Principles Calculations

Turiján-Clara,

Correa,

Mora-Ramos

et al. 2023

Condensed Matter

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Recently, 2D phosphorus allotropes have arisen as possible candidates for technological applications among the family of the so-called Xene layered materials. In particular, the energy band structure of blue phosphorene (BP) exhibits a medium-size semiconductor gap that tends to widen in the case of using this material in the form of ribbons. BP nanoribbons have attracted recent interest for their implication in the improvement in efficiency of novel solar cells. On the other hand, compound poly (3-hexylthiophene) (P3HT) is used as the semiconducting core of organic field effect transistors owing to such useful features as high carrier mobility. Here, we theoretically investigate the electronic properties of a heterostructure combination of BP—in the form of nanoribbons—with a P3HT polymer chain on top in order to identify the features of band alignment. The work is performed using first principles calculations via DFT, employing different exchange correlation approaches for comparison: PBE, HSE06 and DFT-1/2. It is found that, under DFT-1/2, such a heterostructure has a type-II band alignment.

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An ab-initio study of blue phosphorene monolayer: Electronic, vibrational and optical properties

Cited by 4 publications

References 12 publications

Synthesis of 2D Phosphorene: Current Status and Challenges

Synthesis of 2D Phosphorene: Current Status and Challenges

Optoelectronic properties of blue phosphorene quantum dots: A first principles study

Properties of Blue Phosphorene Nanoribbon-P3HT Polymer Heterostructures: DFT First Principles Calculations

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