Chemical Review and Letters

Electronic and optical properties of 2D VFeSb: case study by DFT

Document Type : Research Article

Authors

Morug Salih Mahdi 1
Hiba Mushtaq 2
Dheyaa Flayih Hasan 3
Hala Bahir 4
Ameer Hassan Idan 5
Farnaz Behmagham 6

1 College of MLT, Ahl Al Bayt University, Iraq

2 Gilgamesh Ahliya University, Baghdad, Iraq

3 College of Health and Medical Technology, National University of Science and Technology, Dhi Qar, 64001, Iraq

4 Medical technical college, Al-Farahidi University, Iraq

5 Al-Zahrawi University College, Karbala, Iraq

6 Department of Chemistry, Miandoab Branch, Islamic Azad University, Miandoab, Iran

https://doi.org/10.22034/crl.2024.455831.1333
Abstract
We propose the two-dimensional (2D) structure of VFeSb and investigate their structural, electronic and optical properties in the framework of first-principles calculations and density functional theory (DFT). By calculating the E-V curve, we found that VFeSb has mechanical stability. From the electronic point of view, this structure is a half metal, which has the integer magnetic moment, so it is a suitable candidate for use in spintronics applications. The dielectric function curve showed that the greatest response to the incident photon and electron transition occurs in the IR and visible light regions, which is suitable for use in optoelectronics. The refraction and extinction coefficients show that in the IR and visible light regions, the amplitude of electromagnetic waves is low, and the reflection coefficient is less than 40% in most energy regions and the V structure behaves transparently.

Keywords

half metals
heusler
monolayer
optical
band structure

Subjects

Chemical Review and Letters
Volume 7, Issue 6 - Serial Number 6
November and December 2024
Pages 964-971

  • Receive Date 05 May 2024
  • Revise Date 22 June 2024
  • Accept Date 24 June 2024

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