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Simulation Studies for Black Phosphorus: From Theory to Experiment

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Black Phosphorus

Part of the book series: Engineering Materials ((ENG.MAT.))

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Abstract

Phosphorene or 2D black phosphorus have attracted enormous attention of researcher due to its excellent structural, mechanical, electronic, magnetic and vibrational properties. This chapter presents a comprehensive review of properties of black phosphorus, techniques of improving its properties and to date most of the significant research conducted in this field of research. Studies show that most of the simulation research has been performed using molecular dynamics and density functional theory. The mechanical properties of black phosphorus have been excellent and can be tunned using defect engineering. Electronic and magnetic properties have been studied using density functional theory. It is observed that both can be successfully tuned by substituting doping of the suitable impurity atoms. Black phosphorus in its pristine form is expected to have nonmagnetic behaviour with can be revert to ferromagnetic by addition of suitable dopant which causes orbital hybridization resulting in ferromagnetism. The modes of vibrations for black phosphorene were calculated using the supercell method and these modes are characterized for IR and Raman spectroscopy. Theoretical calculated IR and Raman active modes are comparable with experimental available results.

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Author information

Authors and Affiliations

  1. Department of Physics, Govt. College University Faisalabad, Faisalabad, 38000, Pakistan

    Muhammad Imran, Abdul Rehman, Tariq Munir & M. Zeeshan Yaqoob

  2. Materials Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University, 60800, Multan, Pakistan

    R. M. Arif Khalil

  3. School of Electronics Engineering, Chungbuk National University, Cheonju, 28644, South Korea

    Fayyaz Hussain & Sungjun Kim

Authors
  1. Muhammad Imran
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  2. Fayyaz Hussain
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  3. Abdul Rehman
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  4. R. M. Arif Khalil
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  5. Tariq Munir
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  6. M. Zeeshan Yaqoob
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  7. Sungjun Kim
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Corresponding authors

Correspondence to Muhammad Imran , Fayyaz Hussain or Sungjun Kim .

Editor information

Editors and Affiliations

  1. Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia

    Inamuddin

  2. National Center for Nanoscience and Technology, CAS Key Laboratory of Nanosystem and Hierarchical Fabrication, Beijing, China

    Rajender Boddula

  3. Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia

    Abdullah M. Asiri

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Imran, M. et al. (2020). Simulation Studies for Black Phosphorus: From Theory to Experiment. In: Inamuddin, Boddula, R., Asiri, A. (eds) Black Phosphorus. Engineering Materials. Springer, Cham. https://doi.org/10.1007/978-3-030-29555-4_5

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