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Fine band gap tuning via Sr incorporated PbTiO3 for optoelectronic application: a DFT study

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Abstract

To examine the impacts while taking cubic PbTiO3 with various Sr concentrations, a thorough theoretical analysis is conducted. This study evaluates the effects of adding Sr to the ab-initio method using the generalized gradient approximation (GGA), which is used in the Cambridge serial total energy package (CASTEP), on the structural, total, and partial density of states (TDOS/PDOS), modification in the electronic bandgap, and optical properties. All of the PbTiO3 structural properties are in good agreement with previously published values. For 100% Sr substitution, a change in the perfect cubic structure of SrTiO3 is seen. The indirect bandgap of pure PbTiO3 is found to be 1.655 eV. Due to the non-linear band gap dependency on the composition of the material, a reduction in bandgap is recorded by increasing the Sr percentage. As the Sr atoms in PbTiO3 are repeatedly added, the contribution of these orbitals in creating energy states increases. Numerous optical properties have been compared throughout a range of Sr concentrations, and the results show that SrTiO3 exhibits modified optical behaviour and a lower refractive index than PbTiO3. It is also shown how these optical characteristics change with Sr content. We suggest using this SrTiO3 cubic phase as a possible material for optoelectronic applications.

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Authors and Affiliations

  1. School of Physical Sciences, University of the Punjab, Lahore, 54590, Pakistan

    M. Rizwan

  2. Department of Physics, Division of Science and Technology, University of Education, Lahore, Pakistan

    Hamza Naeem, Z. Usman & Nouman Amjed

  3. Research Center of Materials Science, Beijing Key Laboratory of Construction Tailorable Advanced Functional Materials and Green Applications, Beijing Institute of Technology, Beijing, 100081, People’s Republic of China

    H. M. Naeem Ullah

  4. Department of Agricultural Engineering, MNS University of Agriculture, Multan, Pakistan

    M. Abid

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  1. M. Rizwan
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  2. Hamza Naeem
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  3. H. M. Naeem Ullah
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  4. Z. Usman
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  5. Nouman Amjed
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  6. M. Abid
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Contributions

Dr. HN, Dr, R and Dr. HMN done main calculations. Dr. U, Dr. A and Dr. A helped in writing the manuscript text and preparing figures. All authors reviewed the manuscript.

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Correspondence to Hamza Naeem.

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Rizwan, M., Naeem, H., Naeem Ullah, H.M. et al. Fine band gap tuning via Sr incorporated PbTiO3 for optoelectronic application: a DFT study. Opt Quant Electron 56, 122 (2024). https://doi.org/10.1007/s11082-023-05775-9

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