Effect of Water Adsorption on Bilayer h-BN: First-Principles Study

Authors

  • G. Paudel Amrit Campus, Tribhuvan University, Kathmandu, Nepal
  • M. Nepal Amrit Campus, Tribhuvan University, Kathmandu, Nepal
  • S. Aryal Amrit Campus, Tribhuvan University, Kathmandu, Nepal
  • A. Devkota Central Department of Physics, Tribhuvan University, Kathmandu, Nepal
  • H. K. Neupane Amrit Campus, Tribhuvan University, Kathmandu, Nepal

DOI:

https://doi.org/10.3126/jnphyssoc.v9i2.62323

Keywords:

Bandgap, DFT, Fermi-energy, Spin, Symmetry

Abstract

Recent years have seen a great deal of excitement in the study of the structural, electronic and magnetic behavior of two-dimensional (2D) materials. This has great promise for improved electronics, fascinating quantum technologies, and energy-efficient gadgets. In the current work, we have investigated the structural, electronic, and magnetic properties of bilayer h-BN and water adsorption on pristine h-BN bilayer supercell material using the density functional theory (DFT) method. We have examined the structural properties, and found that they are structurally stable materials. We have examined the band structure and density of states (DoS) calculations of h-BN, and water adsorbed h-BN materials. It is found that water adsorbed on pure h-BN is an n-type Schottky semiconducting material, and pristine h-BN is a broad bandgap p-type Schottky material. P-type insulating material becomes n-type semiconducting material when water molecules are adsorbed. Additionally, after looking the materials' magnetic properties through their DoS and partial density of states (PDoS) analysis. We found that h-BN, and water adsorbed h-BN have non-magnetic properties. Thus, they have been employed extensively in many different industries because of their bandgap energy and non-magnetic in nature.

Downloads

Download data is not yet available.
Abstract
82
PDF
134

Downloads

Published

2023-12-31

How to Cite

Paudel, G., Nepal, M., Aryal, S., Devkota, A., & Neupane, H. K. (2023). Effect of Water Adsorption on Bilayer h-BN: First-Principles Study. Journal of Nepal Physical Society, 9(2), 56–62. https://doi.org/10.3126/jnphyssoc.v9i2.62323

Issue

Section

Articles