Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Structural stability and electronic correlations in the Janus-Kagome van der Waals semiconductors M<sub>3</sub>TeI<sub>7</sub>(M=Nb, Ta).

Journal of physics. Condensed matter : an Institute of Physics journal·2026
Same author

First-principles study of Janus TeWZH (Z = N, P, As) monolayers: vibrational behaviors and Raman activity, piezoelectricity, electronic properties, and carrier mobility.

RSC advances·2026
Same author

Theoretical investigation of the magnetic semiconductor nature in PbI<sub>2</sub> monolayer induced by Fe doping.

RSC advances·2026
Same author

DFT investigation of Na-ion interaction with Janus 1T-HfSTe monolayer for sodium-ion battery anodes.

Nanoscale advances·2026
Same author

Exploring vibrational properties, Rashba spin splitting, and phonon-limited carrier mobility in Janus WBPX<sub>2</sub> (X = S, Se, Te) monolayers.

RSC advances·2026
Same author

Vibrational behaviors, piezoelectricity, spin-splitting, and carrier mobility in Janus HWSZ (Z = N, P, As) monolayers.

RSC advances·2026

Related Experiment Video

Updated: Sep 24, 2025

Scalable Syntheses of Graphene Oxide and Reduced Graphene Oxide using Cascade Design Oxidation and Highly Basic Reduction Reactions
08:57

Scalable Syntheses of Graphene Oxide and Reduced Graphene Oxide using Cascade Design Oxidation and Highly Basic Reduction Reactions

Published on: July 3, 2025

735

Structural, electronic and optical properties of pristine and functionalized MgO monolayers: a first principles

D M Hoat1,2, Vo Van On3, Duy Khanh Nguyen3

  • 1Institute of Theoretical and Applied Research, Duy Tan University Hanoi 100000 Vietnam dominhhoat@duytan.edu.vn.

RSC Advances
|May 6, 2022
PubMed
Summary

We investigated MgO monolayers, finding that nitrogenation creates a conductive material and fluorination significantly narrows the band gap, enhancing optical properties for nano-devices.

More Related Videos

Ohmic Contact Fabrication Using a Focused-ion Beam Technique and Electrical Characterization for Layer Semiconductor Nanostructures
08:12

Ohmic Contact Fabrication Using a Focused-ion Beam Technique and Electrical Characterization for Layer Semiconductor Nanostructures

Published on: December 5, 2015

12.4K
Optimized Fabrication Procedure for High-Quality Graphene-based Moir&#233; Superlattice Devices
11:24

Optimized Fabrication Procedure for High-Quality Graphene-based Moiré Superlattice Devices

Published on: July 11, 2025

6.8K

Related Experiment Videos

Last Updated: Sep 24, 2025

Scalable Syntheses of Graphene Oxide and Reduced Graphene Oxide using Cascade Design Oxidation and Highly Basic Reduction Reactions
08:57

Scalable Syntheses of Graphene Oxide and Reduced Graphene Oxide using Cascade Design Oxidation and Highly Basic Reduction Reactions

Published on: July 3, 2025

735
Ohmic Contact Fabrication Using a Focused-ion Beam Technique and Electrical Characterization for Layer Semiconductor Nanostructures
08:12

Ohmic Contact Fabrication Using a Focused-ion Beam Technique and Electrical Characterization for Layer Semiconductor Nanostructures

Published on: December 5, 2015

12.4K
Optimized Fabrication Procedure for High-Quality Graphene-based Moir&#233; Superlattice Devices
11:24

Optimized Fabrication Procedure for High-Quality Graphene-based Moiré Superlattice Devices

Published on: July 11, 2025

6.8K

Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Two-dimensional (2D) materials offer unique electronic and optical properties.
  • Magnesium oxide (MgO) monolayers are a potential candidate for novel electronic applications.
  • Understanding functionalization effects is crucial for tailoring material properties.

Purpose of the Study:

  • To investigate the structural, electronic, and optical properties of pristine, nitrogenated, and fluorinated MgO monolayers.
  • To assess the stability and electronic band structure modifications induced by chemical functionalization.
  • To explore the potential of functionalized MgO for optoelectronic applications.

Main Methods:

  • Ab initio calculations were employed to simulate material properties.
  • Phonon dispersion curves and binding energies were used to confirm 2D material stability.
  • Density functional theory (DFT) with GGA-PBE and HSE06 functionals was utilized.

Main Results:

  • Pristine MgO monolayer is an indirect semiconductor with a band gap of 3.481 (4.693) eV.
  • Nitrogenation leads to metallization of the MgO monolayer.
  • Fluorination induces an indirect-direct band gap transition and reduces the band gap significantly, enhancing optical absorption.

Conclusions:

  • Chemical functionalization, particularly nitrogenation and fluorination, drastically alters MgO monolayer properties.
  • Functionalized MgO monolayers show enhanced optoelectronic characteristics.
  • These findings suggest potential applications in advanced nano-devices.