First-principles investigation of Ra doping effects on structural, electronic, and optical properties of BaTiO3 perovskite for solar cell applications
This study investigates the properties of radium-doped barium titanate (BaTiO _3 ). Using the generalized gradient approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE) approach, the bandgap energies of pure BaTiO _3 (indirect band 1.61691 eV) and RaTiO _3 (direct band 1.63612 eV) were deter...
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| Language: | English |
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IOP Publishing
2025-01-01
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| Series: | Journal of Physics Communications |
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| Online Access: | https://doi.org/10.1088/2399-6528/adb09d |
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| author | Sonia Chahar Krishna Kumar Mishra Rajnish Sharma |
| author_facet | Sonia Chahar Krishna Kumar Mishra Rajnish Sharma |
| author_sort | Sonia Chahar |
| collection | DOAJ |
| description | This study investigates the properties of radium-doped barium titanate (BaTiO _3 ). Using the generalized gradient approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE) approach, the bandgap energies of pure BaTiO _3 (indirect band 1.61691 eV) and RaTiO _3 (direct band 1.63612 eV) were determined. The orbital nature of Ba, Ra, Ti, and O atoms was analyzed through density of state and projected density of state analyses for pure BaTiO _3 , RaTiO _3 , and Ra-doped BaTiO _3 (x = 0.25, 0.50, 0.75). The optical properties of these materials, including dielectric constant, susceptibility, optical conductivity, polarizability (real and imaginary), absorption coefficient, refractive index, extinction coefficient, and reflectivity, were thoroughly examined. The findings provide insights into the potential applications of these materials in solar cells, optoelectronic devices, and flexible electronic devices. |
| format | Article |
| id | doaj-art-077f748903fb4e72ba9ed18ae9276453 |
| institution | Kabale University |
| issn | 2399-6528 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Journal of Physics Communications |
| spelling | doaj-art-077f748903fb4e72ba9ed18ae92764532025-02-11T13:46:30ZengIOP PublishingJournal of Physics Communications2399-65282025-01-019101500210.1088/2399-6528/adb09dFirst-principles investigation of Ra doping effects on structural, electronic, and optical properties of BaTiO3 perovskite for solar cell applicationsSonia Chahar0https://orcid.org/0000-0001-5250-5228Krishna Kumar Mishra1https://orcid.org/0000-0001-6888-7654Rajnish Sharma2https://orcid.org/0000-0001-8644-016XChitkara University Institute of Engineering and Technology, Chitkara University , Rajpura, Punjab-140401, IndiaChitkara University Institute of Engineering and Technology, Chitkara University , Rajpura, Punjab-140401, IndiaSchool of Engineering and Technology, Chitkara University , Solan, Himachal Pradesh-174103, IndiaThis study investigates the properties of radium-doped barium titanate (BaTiO _3 ). Using the generalized gradient approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE) approach, the bandgap energies of pure BaTiO _3 (indirect band 1.61691 eV) and RaTiO _3 (direct band 1.63612 eV) were determined. The orbital nature of Ba, Ra, Ti, and O atoms was analyzed through density of state and projected density of state analyses for pure BaTiO _3 , RaTiO _3 , and Ra-doped BaTiO _3 (x = 0.25, 0.50, 0.75). The optical properties of these materials, including dielectric constant, susceptibility, optical conductivity, polarizability (real and imaginary), absorption coefficient, refractive index, extinction coefficient, and reflectivity, were thoroughly examined. The findings provide insights into the potential applications of these materials in solar cells, optoelectronic devices, and flexible electronic devices.https://doi.org/10.1088/2399-6528/adb09dpolycrystallineperovskitephotovoltaicLCAOenergy |
| spellingShingle | Sonia Chahar Krishna Kumar Mishra Rajnish Sharma First-principles investigation of Ra doping effects on structural, electronic, and optical properties of BaTiO3 perovskite for solar cell applications Journal of Physics Communications polycrystalline perovskite photovoltaic LCAO energy |
| title | First-principles investigation of Ra doping effects on structural, electronic, and optical properties of BaTiO3 perovskite for solar cell applications |
| title_full | First-principles investigation of Ra doping effects on structural, electronic, and optical properties of BaTiO3 perovskite for solar cell applications |
| title_fullStr | First-principles investigation of Ra doping effects on structural, electronic, and optical properties of BaTiO3 perovskite for solar cell applications |
| title_full_unstemmed | First-principles investigation of Ra doping effects on structural, electronic, and optical properties of BaTiO3 perovskite for solar cell applications |
| title_short | First-principles investigation of Ra doping effects on structural, electronic, and optical properties of BaTiO3 perovskite for solar cell applications |
| title_sort | first principles investigation of ra doping effects on structural electronic and optical properties of batio3 perovskite for solar cell applications |
| topic | polycrystalline perovskite photovoltaic LCAO energy |
| url | https://doi.org/10.1088/2399-6528/adb09d |
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