Impact of thickness on optoelectronic properties of α-MoO3 film photodetectors: Integrating first-principles calculations with experimental analysis

Mohamed A. Basyooni, Mohamed Achehboune, Issam Boukhoubza, A.E.H. Gaballah, Mohammed Tihtih, Walid Belaid, Redouane En-nadir, Issam Derkaoui, Ahmed M. Abdelbar, Shrouk E. Zaki, Şule Ateş, Yasin Ramazan Eker

Research output: Contribution to journalArticlepeer-review

Abstract

This study focused on investigating the optoelectronic properties of molybdenum trioxide (α-MoO 3) thin films using the atomic layer deposition (ALD) technique through different cycle numbers and theoretical investigation. Initial band gap calculations using standard DFT with GGA-PBE resulted in a value of 1.19 eV, which deviated significantly from experimental measurements. The GGA + U method with Hubbard U corrections was applied for the first time to improve the accuracy. This refinement led to a more precise band gap value of 3.09 eV, closely matching previously reported experimental data. The electronic parameters of the α-MoO 3 photodetector, such as ideality factor (n), barrier height (Φ 0), and series resistance (R s), were analyzed using the thermionic emission theory and confirmed by Cheung and Nord's methods. The results demonstrated that the sample deposited with 100 pulses exhibited higher photodetector performance under UV illumination, despite having a lower R s.

Original languageEnglish
Article number415373
JournalPhysica B: Condensed Matter
Volume670
DOIs
Publication statusPublished - 1 Dec 2023

Keywords

  • Atomic layer deposition (ALD)
  • Density functional theory (DFT)
  • Hubbard U corrections
  • UV optoelectronics
  • Ultrathin MoO films

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