Effect of metal ad-atoms on the structural, electrical, and optical properties of boron-nitride nanostructures towards optoelectronics: a DFT based study

Document Type : Original Article


1 Babylon/Hila/Street 40 Babylon/Hila/Street 80 Babylon

2 University of Babylon-Collage of Science-Physics Department-Babylon-Iraq.

3 Anesthesia Techniques Department, Al-Mustaqbal University College, Iraq.

4 University of Babylon-Collage of Science-Chemistry Department-Babylon-Iraq.

5 Department of Physics-Collage of Science-University of Babylon-Hilla-Iraq

6 ELI-ALPS, ELI-HU Non-Profit Ltd., Wolfgang Sandner Utca 3, Szeged, Hungary; Department of Physics, University of Szeged, Szeged, Hungary.

7 Department of Physics, College of Science, University of Babylon, Iraq.

8 Department of Medical Physics, Al-Mustaqbal University College, Babylon, Iraq

9 ELI-ALPS, ELI-HU Non-Profit Ltd., Wolfgang Sandner Utca 3, Szeged, Hungary Department of Physics, University of Szeged, Szeged, Hungary


In the present study, we investigate the structural, electronic, and optical properties of pure and doped boron-nitride (BN) nano-systems using density functional theory (DFT) simulations. Metal dopant C, Ni and Cu were introduced. Structural properties, such as bond length and formation energy, were observed, and the bond lengths were found to agree with experimental results previously reported in the literature. The metal atoms in the metal-doped BN nanosystem were shown to have a direct effect on the nature of the surface. The calculated formation energies show that the stability of the BN nanosystem is enhanced upon metallic doping, as clearly shown in the case of Ni-doped boron nitride (NiBN). The metal dopant is found to reduce the energy gap and enhance overall electrical conductivity. UV-Visible spectrum calculations show that the metal atom causes a red-shift in the spectrum towards the red wavelengths. Open-circuit voltage (VOC) calculation shows that Ni-doping of BN enhances the VOC by 420 meV with respect to pristine BN, thereby confirming the positive impact of the dopant Ni on the two-dimensional h-BN surface and consequent possible usefulness in optoelectronics.


Main Subjects

Volume 65, Issue 131 - Serial Number 13
Special Issue: Chemistry and Global Challenges (Part A)
December 2022
Pages 745-752
  • Receive Date: 01 April 2022
  • Revise Date: 22 August 2022
  • Accept Date: 29 August 2022