Regular Research ArticleNo Access

Exploring electronic, optical, and phononic properties of MgX (X = C, N, and O) monolayers using first principle calculations

Division of Computational Nanoscience, Physics Department, College of Science, University of Sulaimani, Sulaimani 46001, Kurdistan Region, Iraq

Computer Engineering Department, College of Engineering, Komar University of Science and Technology, Sulaimani 46001, Kurdistan Region, Iraq

E-mail Address: [email protected]

Corresponding author.

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Botan Jawdat Abdullah

Physics Department, College of Science, Salahaddin University Erbil, Erbil 44001, Kurdistan Region, Iraq

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Yousif Hussein Azeez

Physics Department, College of Science, University of Halabja, Kurdistan Region, Iraq

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, and

Vidar Gudmundsson

Science Institute, University of Iceland, Dunhaga 3, IS-107 Reykjavik, Iceland

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https://doi.org/10.1142/S1793604723510086Cited by:4 (Source: Crossref)

This article is part of the issue:

Special Issue on NUS Chongqing Research Institute
Guest Editor: Guo Qin Xu

Abstract

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 show 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.

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