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<p>In this work, Density Functional Theory (DFT) has been employed to examine the structural, electronic, magnetic and optical characteristics of alkaline earth metals doped (Be, Mg and Ca) doped (Hf<sub>1-x</sub>A<sub>x</sub>O<sub>2</sub>) alloys using the FP-LAPW (full-potential augmented plane wave plus local orbital) method and GGA and TB-mBJ exchange correlation methods. All studied compounds are structurally stable due to negative (formation energy) values. The computed results, including the band gap and lattice characteristics, correspond well with the existing experimental results. According to the band structure and density of states calculation, Hf<sub>1-x</sub>A<sub>x</sub>O<sub>2</sub> has wider band gaps for spin up configuration and reduced energy gaps of 4.71 3.41, 3.35 and 3.02&#xa0;eV has been found for pure c-HfO<sub>2</sub>, Hf<sub>1-x</sub>Mg<sub>x</sub>O<sub>2,</sub> Hf<sub>1-x</sub>Ca<sub>x</sub>O<sub>2</sub> and Hf<sub>1-x</sub>Be<sub>x</sub>O<sub>2</sub> respectively. The PDOS results demonstrate that the formation of conduction and valance bands is due to Hf-<i>6s</i> orbitals and Mg/Ca/Be-<i>s</i> states. Additionally, we have investigated the optical characteristics that correspond to the real and imaginary portion of the dielectric function in the region of 0–12&#xa0;eV, such as absorption coefficient, optical conductivity, refractive index, reflectivity and energy loss function. Moreover, Hf<sub>1-x</sub>Ca<sub>x</sub>O<sub>2</sub> has a wide range of absorption in the UV-visible region, which indicates that this material is suitable for opto-electronic and solar cell applications. The refractive index suggests that Hf<sub>1-x</sub>Ca<sub>x</sub>O<sub>2</sub> could be a potential candidate for applications to high-density optical data storage devices.</p>

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A DFT study of Alkaline-earth-metal-doped Hf1 − xAxO2(A = Be, Mg, Ca) for photovolataic applications

  • 期刊论文

  • 发表日期：

    2025年4月7日

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  • Abrar Nazir,
  • Ali B. M. Ali,
  • Ejaz Ahmad Khera,
  • Mudassar Ameen,
  • Mumtaz Manzoor,
  • Sadaf Sahid,
  • V. Revathi,
  • Mohamed Kallel,
  • Shoira Formanova,
  • Ramesh Sharma

摘要

In this work, Density Functional Theory (DFT) has been employed to examine the structural, electronic, magnetic and optical characteristics of alkaline earth metals doped (Be, Mg and Ca) doped (Hf1-xAxO2) alloys using the FP-LAPW (full-potential augmented plane wave plus local orbital) method and GGA and TB-mBJ exchange correlation methods. All studied compounds are structurally stable due to negative (formation energy) values. The computed results, including the band gap and lattice characteristics, correspond well with the existing experimental results. According to the band structure and density of states calculation, Hf1-xAxO2 has wider band gaps for spin up configuration and reduced energy gaps of 4.71 3.41, 3.35 and 3.02 eV has been found for pure c-HfO2, Hf1-xMgxO2, Hf1-xCaxO2 and Hf1-xBexO2 respectively. The PDOS results demonstrate that the formation of conduction and valance bands is due to Hf-6s orbitals and Mg/Ca/Be-s states. Additionally, we have investigated the optical characteristics that correspond to the real and imaginary portion of the dielectric function in the region of 0–12 eV, such as absorption coefficient, optical conductivity, refractive index, reflectivity and energy loss function. Moreover, Hf1-xCaxO2 has a wide range of absorption in the UV-visible region, which indicates that this material is suitable for opto-electronic and solar cell applications. The refractive index suggests that Hf1-xCaxO2 could be a potential candidate for applications to high-density optical data storage devices.