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Author:

Ali, Shabir (Ali, Shabir.) | Xinhua, Wang (Xinhua, Wang.) | Sun, Tao (Sun, Tao.) | Ahmad, Sohail (Ahmad, Sohail.) | Bayhan, Zahra (Bayhan, Zahra.)

Indexed by:

EI

Abstract:

MXene are a new class of materials that have gained great attention due to their potential as multifunctional materials for a variety of advanced technological applications. The density functional theory was utilized to investigate the effect of layer-dependent physical properties of V-based MXenes. Therefore, first principle calculation was conducted to examine the effect of atomic layers on the structure stability, electronic, optical and thermodynamic properties of investigated compounds. The findings indicate that the atomic layers significantly affect structural stability. The electronic properties reveal that V-based MXenes are metallic in nature, as increase the atomic layers the total density of states at fermi level increases. The optical properties of different atomic layers were calculated, and the results showed that increasing the number of layers leads to an increase in optical properties. Furthermore, the thermodynamic properties of V-based MXenes such as bulk modulus, Debye temperature, heat capacity, entropy and Gibbs free energy with different atomic layers were calculated through Gibbs2 code. An increase in the number of atomic layers leads to significant changes in the physical properties, enhancing their suitability for optoelectronic and energy storage applications. The study of V-based MXenes in this work offers valuable insights for the advancement of cutting-edge technologies. © 2025 Elsevier Ltd

Keyword:

Heating temperature Optical gain Optical depth Neel temperature Room temperature Thermal gradients Density (optical) Electron temperature Temperature distribution Critical temperature Opacity Photosensitivity Thermal load Temperature scales Exergy Melting point Gibbs free energy Thermal cycling Curie temperature Specific heat of solids

Author Community:

  • [ 1 ] [Ali, Shabir]College of Mechanical and Energy Engineering, Beijing University of Technology, Beijing; 100124, China
  • [ 2 ] [Xinhua, Wang]College of Mechanical and Energy Engineering, Beijing University of Technology, Beijing; 100124, China
  • [ 3 ] [Sun, Tao]College of Mechanical and Energy Engineering, Beijing University of Technology, Beijing; 100124, China
  • [ 4 ] [Ahmad, Sohail]Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming; 650093, China
  • [ 5 ] [Bayhan, Zahra]Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh; 11671, Saudi Arabia

Reprint Author's Address:

  • [xinhua, wang]college of mechanical and energy engineering, beijing university of technology, beijing; 100124, china

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Source :

Journal of Physics and Chemistry of Solids

ISSN: 0022-3697

Year: 2025

Volume: 206

4 . 0 0 0

JCR@2022

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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