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The structural, stability, electronic, optical and thermodynamic properties of MoX2 (X= S, Se, and Te) under hydrostatic pressures: a plasmon approach and first-principle study

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Abstract

Context

The new equations have been developed for the structural and electronic properties using the plasmon calculations for the first time for 2-D MoX2 structures. Literature shows still an extensive study is required on the stability and optical properties of MoX2 under different hydrostatic pressures and thermal properties under different temperatures using the first principles, for electronic industrial applications. The stability is analyzed using binding energy and phonon calculations. The phase transition of metallization of MoX2 is discussed using band structure calculations under different hydrostatic pressures. The calculated work function shows the photoemission starts from the threshold frequency of 4.189×104 cm-1, 3.184×104 cm-1, and 3.651×104 cm-1, respectively, for MoS2, MoSe2, and MoTe2 materials. The optical properties such as refractive index n(0), and static dielectric permittivity ε(0) for three successive materials are calculated under different hydrostatic pressures, applicable for optoelectronic applications. The calculated theoretical and computational values agree well with each other and also agree with reported and experimental values. Some of the values are calculated for the first time.

Methods

The theoretical equations are derived using the molecular weight, effective valence electrons, and density of molecule of MoX2 structures. The simulation work is performed using GGA-PBE approximation in the CASTEP simulation package with DFT+D semi-empirical dispersion correction. An ultra-soft pseudopotential representation calculates the electronic and optical properties with a finite basis set kinetic energy cut-off of 381.0 eV. Each geometry has been optimized using Broyden, Fletcher, Goldfarb, and Shanno's (BFGS) algorithm for 100 iterations with a fixed basis quality variable cell method and finite electronic minimization parameters. The phonon calculations were performed using TDFT with a kinetic energy cut of 460 eV in a norm-conserving linear response method. The interpolation with a finite dispersion quality and q-vector grid spacing is performed.

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Data availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgments

The authors are thankful to Dr. D. Venkat Rao, Velagapudi Ramakrishna Siddhartha Engineering College and Prof. Rajiv Shekhar, Director, IIT(ISM), Dhanbad, for his encouragement and inspiration throughout the work.

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The authors declare that no funds, grants, or other support were received during the preparation of this manuscript

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Authors and Affiliations

  1. Department of Electronics and Communication Engineering, Velagapudi Ramakrishna Siddhartha College of Engineering, Kanuru, Vijayawada, Andhra Pradesh, 520007, India

    R. Santosh & B. M. M. Tripathi

  2. Department of Electronics and Communication Engineering, Motilal Nehru National Institute of Technology Allahabad, Prayagraj, 211004, India

    S. Chandra

  3. Department of Electronics Engineering, Indian Institute of Technology (Indian School of Mines), Dhanbad, India

    V. Kumar

  4. Department of Electronics and Communication Engineering, Graphic Era (Deemed to be University), Dehradun, Uttarakhand, India

    Pankaj Kumar

  5. Department of Electronic and Communication Engineering, Lendi Institute of Engineering and Technology, Jonnada, Vizianagaram, Andhra Pradesh, 535005, India

    R. Santosh

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Santosh, R., Chandra, S., Kumar, V. et al. The structural, stability, electronic, optical and thermodynamic properties of MoX2 (X= S, Se, and Te) under hydrostatic pressures: a plasmon approach and first-principle study. J Mol Model 30, 99 (2024). https://doi.org/10.1007/s00894-024-05887-3

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