First Principles Study of Undoped and Halogen Doped ZnO Monolayer

Authors

  • Dipak Oli Department of Physics, Amrit Campus, Tribhuvan University
  • Ravi Kiran Neupane Department of Physics, Amrit Campus, Tribhuvan University
  • Om Shree Rijal Department of Physics, Amrit Campus, Tribhuvan University
  • Pitamber Shrestha Department of Physics, Amrit Campus, Tribhuvan University
  • Shriram Sharma Department of Physics, Amrit Campus, Tribhuvan University
  • Leela Pradhan Joshi Department of Physics, Amrit Campus, Tribhuvan University
  • Rajendra Parajuli Department of Physics, Amrit Campus, Tribhuvan University

DOI:

https://doi.org/10.3126/jnphyssoc.v10i1.72826

Keywords:

DFT, Halogen, Doping, Monolayer, Electronic properties, Magnetic Properties

Abstract

This study reports the structural, electronic, and magnetic properties of undoped and halogen (F, Cl, and Br) doped ZnO monolayers (3 × 3 × 1) by replacing one Zn-atom. Using spin polarized Density Functional Theory (DFT) in VASP code and a projected augmented wave basis set, we employed GGA-PBE and PBE+U exchange correlation functionals. The band gap of pristine ZnO was measured to be 1.67 eV and 2.61 eV for PBE and PBE+U, respectively, whereas band gap decreased significantly upon addition of halogen atom. Likewise, doped ZnO shows semimetallic behavior, whereas undoped ZnO exhibits semiconducting behaviour. Further, the magnetic moments of about 1 µB for Cl and Br-doped ZnO, and 1.02 µB & 2.98 µB for F-ZnO utilizing PBE and PBE+U functionals, respectively were observed. These findings suggest that halogen-doped ZnO might carry huge potential for next-generation spintronic nanodevices.

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Published

2024-12-31

How to Cite

Oli, D., Neupane, R. K., Rijal, O. S., Shrestha, P., Sharma, S., Pradhan Joshi, L., & Parajuli, R. (2024). First Principles Study of Undoped and Halogen Doped ZnO Monolayer. Journal of Nepal Physical Society, 10(1), 1–7. https://doi.org/10.3126/jnphyssoc.v10i1.72826

Issue

Vol. 10 No. 1 (2024): Special Issue: ANPA Conference 2024

Section

Articles

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