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<p>In this work, we aim to explore the thermoelectric (TE) and optoelectronic (OE) properties of CaO by band gap tuning, which is achieved through doping metals and creating oxygen vacancies. The density functional theory (DFT) calculations are used to model electronic, optical, and TE properties of modified and unmodified materials. Calcium oxide is a wide band gap material with an indirect band gap of 6.0 eV and a direct band gap of 7.1 eV, as determined experimentally. Calcium oxide has a large band gap, which is not suitable for most of the studied applications. Therefore, to tune its band gap, CaO was subjected to substitution doping, replacing Calcium (Ca) with Cadmium (Cd) and Zinc (Zn), forming Ca<sub>0.75</sub>Cd<sub>0.25</sub>O and Ca<sub>0.75</sub>Zn<sub>0.25</sub>O, respectively. Cd and Zn were chosen as both have filled d-orbitals. The indirect band gap was found to be reduced to 4.47 eV and 4.25 eV for Zn and Cd doping, respectively. CaO<sub>0.97</sub> was found to have the highest figure of merit (ZT), which makes it a potential material with exceptional TE properties. In the visible region, Ca<sub>0.75</sub>Cd<sub>0.25</sub>O<sub>0.75</sub> was found to have the highest absorption compared to all systems, which makes it a potential material for optoelectronic application. To evaluate the stability of structures, phonon and AIMD calculations were carried out for all systems, which revealed thermal and dynamic stabilities at 300 and 500 K.</p><p></p>

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Study of electronic, optical and thermoelectric properties of pure and doped CaO: a first principle approach

  • 期刊论文

  • 发表日期：

    2025年11月10日

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  • Aamir Khan,
  • Basit Ali,
  • M. Usman Saeed,
  • Faheem Amin,
  • Yasir Saeed

摘要

In this work, we aim to explore the thermoelectric (TE) and optoelectronic (OE) properties of CaO by band gap tuning, which is achieved through doping metals and creating oxygen vacancies. The density functional theory (DFT) calculations are used to model electronic, optical, and TE properties of modified and unmodified materials. Calcium oxide is a wide band gap material with an indirect band gap of 6.0 eV and a direct band gap of 7.1 eV, as determined experimentally. Calcium oxide has a large band gap, which is not suitable for most of the studied applications. Therefore, to tune its band gap, CaO was subjected to substitution doping, replacing Calcium (Ca) with Cadmium (Cd) and Zinc (Zn), forming Ca0.75Cd0.25O and Ca0.75Zn0.25O, respectively. Cd and Zn were chosen as both have filled d-orbitals. The indirect band gap was found to be reduced to 4.47 eV and 4.25 eV for Zn and Cd doping, respectively. CaO0.97 was found to have the highest figure of merit (ZT), which makes it a potential material with exceptional TE properties. In the visible region, Ca0.75Cd0.25O0.75 was found to have the highest absorption compared to all systems, which makes it a potential material for optoelectronic application. To evaluate the stability of structures, phonon and AIMD calculations were carried out for all systems, which revealed thermal and dynamic stabilities at 300 and 500 K.