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<p>The structural, electronic, and optical characteristics of pure TbScO<sub>3</sub> and TbSc<sub>1-x</sub>M<sub>x</sub>O<sub>3</sub> (M<sub>x</sub> = Cr, V; x = 0.25), in order to enhance the efficiency of Resistive Random Access Memory (RRAM) devices have been examined in this work. Considering the parameters of the WEIN2k software for simulation, all computations have been carried out using the PBE-GGA and TB-mBJ potential. Here, the impact of different M<sub>x</sub> dopants (M<sub>x</sub> = Cr and V) has been noticed, particularly in terms of band gap tuning. Structural and mechanical parameters show structural and thermodynamic stability and a notable decrease in bulk modulus as dopant changes from Cr to V, which improves electrical conductivity. Furthermore, the Pugh and Poisson ratio values depicts that all the examined composites are ductile in nature. The calculated TDOS and band structure outcomes reveal that the band-gap of 3.20, 1.21, and 1.06&#xa0;eV has been found for pristine TbScO<sub>3</sub>, TbSc<sub>1-x</sub>Cr<sub>x</sub>O<sub>3</sub>, and TbSc<sub>1-x</sub>V<sub>x</sub>O<sub>3</sub>, employing TB-mBJ potential respectively. The reduction in band-gap is because of conducting filaments (CF) that develop in the RRAM gadget’s functional layer. The PDOS results reflect the formation of V.B. and C.B. is due to hybridization of Sc-<i>3d</i>, O-<i>2p</i>, Cr-<i>3d</i>, and V-<i>3d</i> states, oblique with minimum partaking of Tb-<i>6s</i> orbitals. The calculated optical parameters reveal that TbSc<sub>1-x</sub>V<sub>x</sub>O<sub>3</sub> shows 365&#xa0;nm–12.4&#xa0;μm (UV-IR) broad range absorption, which makes it a better option for photo influencing going forward, particularly in infrared (IR) RRAM gadgets.</p>

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Quantum insights into physical characteristics for optoelectronic performance of TbSc1 − xMxO3 (Mx = Cr, V; x = 0.25): a DFT approach

  • 期刊论文

  • 发表日期：

    2025年5月24日

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  • Ejaz Ahmad Khera,
  • Refka Ghodhbani,
  • Abrar Nazir,
  • Hafiz Muhammad Talha,
  • Iqra Mukhtar,
  • Mumtaz Manzoor,
  • Youssef Bakkour,
  • Ramesh Sharma

摘要

The structural, electronic, and optical characteristics of pure TbScO3 and TbSc1-xMxO3 (Mx = Cr, V; x = 0.25), in order to enhance the efficiency of Resistive Random Access Memory (RRAM) devices have been examined in this work. Considering the parameters of the WEIN2k software for simulation, all computations have been carried out using the PBE-GGA and TB-mBJ potential. Here, the impact of different Mx dopants (Mx = Cr and V) has been noticed, particularly in terms of band gap tuning. Structural and mechanical parameters show structural and thermodynamic stability and a notable decrease in bulk modulus as dopant changes from Cr to V, which improves electrical conductivity. Furthermore, the Pugh and Poisson ratio values depicts that all the examined composites are ductile in nature. The calculated TDOS and band structure outcomes reveal that the band-gap of 3.20, 1.21, and 1.06 eV has been found for pristine TbScO3, TbSc1-xCrxO3, and TbSc1-xVxO3, employing TB-mBJ potential respectively. The reduction in band-gap is because of conducting filaments (CF) that develop in the RRAM gadget’s functional layer. The PDOS results reflect the formation of V.B. and C.B. is due to hybridization of Sc-3d, O-2p, Cr-3d, and V-3d states, oblique with minimum partaking of Tb-6s orbitals. The calculated optical parameters reveal that TbSc1-xVxO3 shows 365 nm–12.4 μm (UV-IR) broad range absorption, which makes it a better option for photo influencing going forward, particularly in infrared (IR) RRAM gadgets.