Exploring electronic, optical, and phononic properties of MgX (X=C, N, and O) monolayers using first principle calculations
The electronic, the thermal, and the optical properties of hexagonal MgX monolayers (where X=C, N, and O) are investigated via first principles studies. Ab-initio molecular dynamic, AIMD, simulations using NVT ensembles are performed to check the thermodynamic stability of the monolayers. We find th...
Saved in:
Main Authors | , , , |
---|---|
Format | Journal Article |
Language | English |
Published |
15.07.2023
|
Subjects | |
Online Access | Get full text |
Cover
Loading…
Summary: | The electronic, the thermal, and the optical properties of hexagonal MgX
monolayers (where X=C, N, and O) are investigated via first principles studies.
Ab-initio molecular dynamic, AIMD, simulations using NVT ensembles are
performed to check the thermodynamic stability of the monolayers. We find that
an MgO monolayer has semiconductor properties with a good thermodynamic
stability, while the MgC and the MgN monolayers have metallic characters. The
calculated phonon band structures of all the three considered monolayers shows
no imaginary nonphysical frequencies, thus indicating that they all have
excellent dynamic stability. The MgO monolayer has a larger heat capacity then
the MgC and the MgN monolayers. The metallic monolayers demonstrate optical
response in the IR as a consequence of the metal properties, whereas the
semiconducting MgO monolayer demonstrates an active optical response in the
near-UV region. The optical response in the near-UV is beneficial for
nanoelectronics and photoelectric applications. A semiconducting monolayer is a
great choice for thermal management applications since its thermal properties
are more attractive than those of the metallic monolayer in terms of heat
capacity, which is related to the change in the internal energy of the system. |
---|---|
DOI: | 10.48550/arxiv.2307.11041 |