Document Type : Research

Author

• nosratali vahabzadeh

Department of physics, PaM.C., Islamic Azad university, Parsabad, Iran

Abstract

In this study, we systematically investigate the structural, electronic, optical, and thermoelectric properties of the two-dimensional (2D) material MoSi₂N₄ using density functional theory (DFT)-based calculations. Energy–volume analysis confirms the thermodynamic stability of MoSi₂N₄, as evidenced by its high bulk modulus, mechanical hardness, and low compressibility. Electronic band structure and density of states (DOS/PDOS) analyses reveal a direct band gap of approximately 2 eV, suggesting its strong potential for optoelectronic applications. Phonon spectrum analysis further validates the material’s dynamical stability and indicates favorable phonon characteristics for thermal conductivity and electron–phonon coupling. Optical calculations demonstrate pronounced anisotropy in the dielectric function, absorption spectra, and plasmonic response across the visible and ultraviolet regions. Additionally, the computed thermoelectric parameters, including the Seebeck coefficient and figure of merit (ZT), highlight the promise of MoSi₂N₄ for thermoelectric energy conversion technologies. Overall, these findings identify MoSi₂N₄ as a multifunctional 2D material with significant potential for applications in nanoelectronics, optoelectronics, and energy-related devices.

Keywords

• DFT
• MoSi2N4
• 2D
• Phonon
• Thermoelectric