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