TY - JOUR
T1 - Impact of thickness on optoelectronic properties of α-MoO3 film photodetectors: Integrating first-principles calculations with experimental analysis
AU - Basyooni, Mohamed A.
AU - Achehboune, Mohamed
AU - Boukhoubza, Issam
AU - Gaballah, A.E.H.
AU - Tihtih, Mohammed
AU - Belaid, Walid
AU - En-nadir, Redouane
AU - Derkaoui, Issam
AU - Abdelbar, Ahmed M.
AU - Zaki, Shrouk E.
AU - Ateş, Şule
AU - Eker, Yasin Ramazan
N1 - Funding Information:
Authors kindly would like to thank Selçuk University-Scientific Research Projects Coordination (BAP) Unit for supporting the project with 22211012 and Necmettin Erbakan University-Science and Technology Research and Application Center (BITAM) for the continuous support through the characterizations section.
Publisher Copyright:
© 2023 Elsevier B.V.
PY - 2023/12/1
Y1 - 2023/12/1
N2 - 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.
AB - 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.
KW - Atomic layer deposition (ALD)
KW - Density functional theory (DFT)
KW - Hubbard U corrections
KW - UV optoelectronics
KW - Ultrathin MoO films
UR - http://www.scopus.com/inward/record.url?scp=85173233325&partnerID=8YFLogxK
U2 - 10.1016/j.physb.2023.415373
DO - 10.1016/j.physb.2023.415373
M3 - Article
SN - 0921-4526
VL - 670
JO - Physica. B: Condensed Matter
JF - Physica. B: Condensed Matter
M1 - 415373
ER -