Document Type : Research

Authors

1 Assistance Prof. Faculty of Physics, Fasa University Fasa Iran

2 1- Assistance Prof., Faculty of Physics, Fasa University, Fasa, Iran

Abstract

In this study, the electronic and magnetic properties of monolayer phosphorene through spin polarized density functional theory are investigated. The monolayer phosphorene is a p-type nonmagnetic semiconductor. Phosphorene has many applications in electronic devices such as transistors and ionic batteries, but no magnetic properties of pristine phosphorene limits its applications in spintronic devices. By applying antidote vacancy defect with 6 atoms vacancies, the sample becomes magnetic and this issue is resolved. For this purpose, we use a supercell of 64 atoms. In addition, the energy bandgap of the structure decreases from 1.50eV to 0.33eV by applying defect, and the structure transits to the n-type semiconductor. By H-passivating, the energy bandgap increases to the value 1.73eV. The semiconductor type of this sample returns to its initial type, p-type. With structural engineering, it is possible to design the sample with the desired bandgap energy and magnetic property, and fabricate in the Lab for the desired application.

Keywords

[1]Warschauer, D. Electrical and Optical Properties of Crystalline Black Phosphorus. J. Appl. Phys. 34 (1963) 1853–1860.
[2] T Nishii, et al., Synthesis and Characterization of Black Phosphorus Intercalation Compounds. Synth. Met. 18 (1987) 559–564.
[3] Bridgman, P. M. Two New Modifications of Phosphorous. J. Am. Chem. Soc. 36 (1914) 1344–1363.
[4] L. Li, et al., Black Phosphorus Field-effect Transistors. Nat Nano 9 (2014) 372–377.
[5] H. Liu, et al., Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility. ACS Nano 8 (2014) 4033–4041.
[6] K. Pu, et al., Structural, electrical and optical properties of halogen doped phosphorene based on density functional theory, Journal of Alloys and Compounds 812 (2020) 152125. 
[7] X. Lin et al., Black-phosphorus-based materials for application in solar cells, Chinese Journal of Structural Chemistry 42:7 (2023) 100109.
[8] N. Nisar Muhammad, et al. Black phosphorene/blue phosphorene van der Waals heterostructure: a potential anode material for lithium-ion batteries, Phys. Chem. Chem. Phys. 23 (2021) 17392-17401.
[9] M. Rajapakse, et al., Gas Adsorption and Light Interaction Mechanism in Phosphorene-Based Field-Effect Transistors Phys. Chem. Chem. Phys. 00 (2019) 1-3.
[10] A.Kh. Tareen, et al., Recent development in emerging phosphorene based novel materials: Progress, challenges, prospects and their fascinating sensing applications, Progress in Solid State Chemistry,65 (2022) 100336.
[11] Ch. I. Idumah,Phosphorene polymeric nanocomposites for electrochemical energy storage applications, Journal of Energy Storage 69 (2023) 107940.
[12] P. Kumari, et al., High efficiency spin filtering in magnetic phosphorene, Phys. Chem. Chem. Phys. 10 (2020)1039.
[13] A. K. Nair, et al., Dramatic magnetic phase designing in phosphorene, Phys. Chem. Chem. Phys. 21 (2019) 23713.
[14] Priyank Rastogi, et al., Effective Doping of Monolayer Phosphorene by Surface Adsorption of Atoms for Electronic and Spintronic Applications, IETE Journal of Research 63:2 (2017) 205-215.
[15] R. Babar, M. Kabir, Transition metal and vacancy defect complexes in phosphorene: a spintronic perspective. J. Phys..Chem. C 120:27 (2016)14991-5000.
[16] Q. Liu, et al., Switching a normal insulator into a topological insulator via electric field with application to phosphorene, Nano Lett 15 (2015)1222–1228.
[17] B. Ghosh, et al., Electric-field tunable Dirac semimetal state in phosphorene thin films, Phys. Rev. B 94 (2016) 205426.
[18] K. Pu, Structural, electrical and optical properties of halogen doped phosphorene based on density functional theory, Journal of Alloys and Compounds 812 (2020) 152125.
[19] K. Zhong, et al., Effect of non-magnetic doping on magnetic state and Li/Na adsorption and diffusion of black phosphorene, J. Phys.: Condens. Matter 34 (2022) 285704.
[20] Sh. Ramachandran, Nickel-decorated single vacancy phosphorene-A favourable candidate for hydrogen storage, internatinal journal o f hydrogen energy 46 (2021) 27597-27611.
[21] M. U. Farooq, et al., Anisotropic bias dependent transport property of defective phosphorene layer, Scientific Reports 5 (2015) 12482.
[22] P. Srivastava, et al., Tuning the Electronic and Magnetic Properties of Phosphorene by Vacancies and Adatoms, J. Phys. Chem. C 119 (2015) 6530−6538.
[23] A. Samipour, et al., Impact of an antidote vacancy on the electronic and transport properties of germanene nanoribbons: A first principles study, J.  Phys. and Chem. of Solids 138 (2020) 109289.
[24] P. Hohenburg and W. Kohn, Inhomogeneous Electron Gas, Phys. Rev. 136 (1964) B864.
[25] R. G. Parr, and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, Oxford. (1989) 333.
[26] W. Kohn and L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 140 (1956) A1133.
[27] J. Callaway and N. H. March, Density Functional Methods: Theory and Applications, Solid State Physics. 38 (1984) 135.
[28] H. Eshchrig, The fundamentals of DFT, University of Tecnology Presden. Germany (2000).
[29] J. P. Pedew and Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Phys. Rew. B 45 (1992) 13244.
[30] S. Burke, M. Ernzerhaf and J. Perdew, Phys. Lett. 77 (1996) 3856.
[31] Becke, Axel D. (1993). "Density-functional thermochemistry. III. The role of exact exchange". J. Chem. Phys. 98 (7): 5648–5652. Bibcode:1993JChPh..98.5648B
[32] C. Adamo, B. Vincenzo, Toward reliable density functional methods without adjustable parameters: The PBE0 model. J. Chem. Phys. 110:13 (1999) 6158–6170.
[33] J. Heyd, GE. Scuseria, M. Ernzerhof Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 118 (2003) 8207-15.
[34] C. Fiolhais, F.Nogueira, M. Marques, Springer, Heidelberg (2003).
[35] J.M. Soler, E. Artacho, J.D. Gale, A. Garcia, J. Junquera, P. Ordejon, D. Sanchez-Portal, J. Phys.: Condens. Matter 14 (2002) 2745-2779.
[36] L. Li, et al., Direct observation of the layer-dependent electronic structure innphosphorene, Nat. Nanotechnol. 12 (2016) 21.