First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials
Perovskite materials play a vital role in the field of material science via experimental as well as theoretical calculations. Radium semiconductor materials are considered the backbone of medical fields. These materials are considered in high technological fields to be used as controlling the decay...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-02-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844023008940 |
| _version_ | 1811161712600023040 |
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| author | Muhammad Khuram Shahzad Shoukat Hussain Muhammad Umair Farooq Rashid Ali Laghari Muhammad Hamza Bilal Sajjad Ahmad Khan Muhammad Bilal Tahir Adnan Khalil Jalil Ur Rehman Muhammad Mahmood Ali |
| author_facet | Muhammad Khuram Shahzad Shoukat Hussain Muhammad Umair Farooq Rashid Ali Laghari Muhammad Hamza Bilal Sajjad Ahmad Khan Muhammad Bilal Tahir Adnan Khalil Jalil Ur Rehman Muhammad Mahmood Ali |
| author_sort | Muhammad Khuram Shahzad |
| collection | DOAJ |
| description | Perovskite materials play a vital role in the field of material science via experimental as well as theoretical calculations. Radium semiconductor materials are considered the backbone of medical fields. These materials are considered in high technological fields to be used as controlling the decay ability. In this study, radium-based cubic fluoro-perovskite XRaF3 (where X = Rb and Na) are calculated using a DFT (density functional theory). These compounds are cubic nature with 221 space groups that construct on CASTEP (Cambridge-serial-total-energy-package) software with ultra-soft PPPW (pseudo-potential plane-wave) and GGA (Generalized-Gradient-approximation)-PBE (Perdew-Burke-Ernzerhof) exchange-correlation functional. The structural, optical, electronic, and mechanical properties of the compounds are calculated. According to the structural properties, NaRaF3 and RbRaF3 have a direct bandgap with 3.10eV and 4.187eV of NaRaF3 and RbRaF3, respectively. Total density of states (DOS) and partial density of states (PDOS) provide confirmation to the degree of electrons localized in distinct bands. NaRaF3 material is semiconductors and RbRaF3 is insulator, according to electronic results. The imaginary element dispersion of the dielectric function reveals its wide variety of energy transparency. In both compounds, the optical transitions are examined by fitting the damping ratio for the notional dielectric function scaling to the appropriate peaks. The absorption and the conductivity of NaRaF3 compound is better than the RbRaF3 compound which make it suitable for the solar cell applications increasing the efficiency and work function. We observed that both compounds are mechanically stable with cubic structure. The criteria for the mechanical stability of compounds are also met by the estimated elastic results. These compounds have potential application in field of solar cell and medical. Objectives: The band gap, absorption and the conductivity are necessary conditions for potential applications. Here, literature was reviewed to check computational translational insight into the relationships between absorption and conductivity for solar cell and medical applications of novel RbRaF3 and NaRaF3 compounds. |
| first_indexed | 2024-04-10T06:19:51Z |
| format | Article |
| id | doaj.art-bcf5519168fe406c86eda9b0e257f4a5 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-04-10T06:19:51Z |
| publishDate | 2023-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-bcf5519168fe406c86eda9b0e257f4a52023-03-02T05:02:29ZengElsevierHeliyon2405-84402023-02-0192e13687First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materialsMuhammad Khuram Shahzad0Shoukat Hussain1Muhammad Umair Farooq2Rashid Ali Laghari3Muhammad Hamza Bilal4Sajjad Ahmad Khan5Muhammad Bilal Tahir6Adnan Khalil7Jalil Ur Rehman8Muhammad Mahmood Ali9Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan 64200, Pakistan; Center of Theoretical and Computational Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan; Corresponding author. Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan 64200, Pakistan.Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan 64200, PakistanInstitute of Physics, The Islamia University of Bahawalpur, 63100 PakistanInterdisciplinary Research Center for Intelligent Manufacturing and Robotics, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Saudi ArabiaResearch Center for Nanomaterials and Energy Technology, Sunway University MalaysiaInstitute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan 64200, PakistanInstitute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan 64200, Pakistan; Center of Theoretical and Computational Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, PakistanInstitute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan 64200, PakistanInstitute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan 64200, Pakistan; Center of Theoretical and Computational Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, PakistanDepartment of Mechatronic Engineering, Atlantic Technological University Sligo, Ash Lane, F91 YW50 Sligo, Ireland; Centre for Mathematical Modeling and Intelligent Systems for Health and Environment (MISHE), Atlantic Technological University Sligo, Ash Lane, F91 YW50 Sligo, IrelandPerovskite materials play a vital role in the field of material science via experimental as well as theoretical calculations. Radium semiconductor materials are considered the backbone of medical fields. These materials are considered in high technological fields to be used as controlling the decay ability. In this study, radium-based cubic fluoro-perovskite XRaF3 (where X = Rb and Na) are calculated using a DFT (density functional theory). These compounds are cubic nature with 221 space groups that construct on CASTEP (Cambridge-serial-total-energy-package) software with ultra-soft PPPW (pseudo-potential plane-wave) and GGA (Generalized-Gradient-approximation)-PBE (Perdew-Burke-Ernzerhof) exchange-correlation functional. The structural, optical, electronic, and mechanical properties of the compounds are calculated. According to the structural properties, NaRaF3 and RbRaF3 have a direct bandgap with 3.10eV and 4.187eV of NaRaF3 and RbRaF3, respectively. Total density of states (DOS) and partial density of states (PDOS) provide confirmation to the degree of electrons localized in distinct bands. NaRaF3 material is semiconductors and RbRaF3 is insulator, according to electronic results. The imaginary element dispersion of the dielectric function reveals its wide variety of energy transparency. In both compounds, the optical transitions are examined by fitting the damping ratio for the notional dielectric function scaling to the appropriate peaks. The absorption and the conductivity of NaRaF3 compound is better than the RbRaF3 compound which make it suitable for the solar cell applications increasing the efficiency and work function. We observed that both compounds are mechanically stable with cubic structure. The criteria for the mechanical stability of compounds are also met by the estimated elastic results. These compounds have potential application in field of solar cell and medical. Objectives: The band gap, absorption and the conductivity are necessary conditions for potential applications. Here, literature was reviewed to check computational translational insight into the relationships between absorption and conductivity for solar cell and medical applications of novel RbRaF3 and NaRaF3 compounds.http://www.sciencedirect.com/science/article/pii/S2405844023008940Structural propertiesElectronic propertiesOptical propertiesElastic propertiesDFT Analysis |
| spellingShingle | Muhammad Khuram Shahzad Shoukat Hussain Muhammad Umair Farooq Rashid Ali Laghari Muhammad Hamza Bilal Sajjad Ahmad Khan Muhammad Bilal Tahir Adnan Khalil Jalil Ur Rehman Muhammad Mahmood Ali First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials Heliyon Structural properties Electronic properties Optical properties Elastic properties DFT Analysis |
| title | First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials |
| title_full | First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials |
| title_fullStr | First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials |
| title_full_unstemmed | First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials |
| title_short | First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials |
| title_sort | first principles calculations to investigate structural electronic elastic and optical properties of radium based cubic fluoro perovskite materials |
| topic | Structural properties Electronic properties Optical properties Elastic properties DFT Analysis |
| url | http://www.sciencedirect.com/science/article/pii/S2405844023008940 |
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