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...

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Bibliographic Details
Published inarXiv.org
Main Authors Nzar Rauf Abdullah, Botan, Jawdat Abdullah, Yousif Hussein Azeez, Gudmundsson, Vidar
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 15.07.2023
Subjects
Dynamic stability
First principles
Internal energy
Magnesium oxide
Mathematical analysis
Molecular dynamics
Monolayers
Nanoelectronics
Optical properties
Photoelectricity
Specific heat
Thermal management
Thermodynamic properties
Thermodynamics
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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.
ISSN:2331-8422