Pressure induced tuning of the physical properties of SnZrO3 and SnHfO3: A first principle study
Structural, electronic, optical, and mechanical properties of cubic SnZrO3 and SnHfO3 have been studied under different hydrostatic pressures within the framework of density functional theory. A strong atomic interaction resulting from a considerable drop in the lattice parameter and bond length was...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2023-07-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0155921 |
| _version_ | 1797755911360479232 |
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| author | Md. Jaynal Abedin Md. Sajib Hossain M. Atikur Rahman Ehsanul Azim Md. Majibul Haque Babu Md. Ibrahim Kholil Alamgir Kabir |
| author_facet | Md. Jaynal Abedin Md. Sajib Hossain M. Atikur Rahman Ehsanul Azim Md. Majibul Haque Babu Md. Ibrahim Kholil Alamgir Kabir |
| author_sort | Md. Jaynal Abedin |
| collection | DOAJ |
| description | Structural, electronic, optical, and mechanical properties of cubic SnZrO3 and SnHfO3 have been studied under different hydrostatic pressures within the framework of density functional theory. A strong atomic interaction resulting from a considerable drop in the lattice parameter and bond length was observed. The Sn–O and Hf/Zr–O showed strong ionic and weak covalent characteristics, respectively, and the bond strengths are found to enhance under the applied pressure. Poisson’s ratio of these compounds also supports the bonding nature. The external pressure remarkably changed the optical absorption and conductivity of the materials to a higher value in the UV region of the solar spectrum and the direct bandgap of Sn(Zr/Hf)O3 significantly reduced, thereby enhancing the conductivity. Likewise, in other optical parameters, the elastic properties exhibited some noticeable changes: the stiffness, ductility, anisotropy, hardness, and machinability of these materials were significantly increased due to external pressure. All the findings indicate the high potentiality of these compounds to be used in optoelectronics and photovoltaic applications in the UV spectrum under hydrostatic pressure. |
| first_indexed | 2024-03-12T17:53:57Z |
| format | Article |
| id | doaj.art-d17bd53042594469b59c1dcf5019acba |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-03-12T17:53:57Z |
| publishDate | 2023-07-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-d17bd53042594469b59c1dcf5019acba2023-08-02T20:06:09ZengAIP Publishing LLCAIP Advances2158-32262023-07-01137075023075023-1810.1063/5.0155921Pressure induced tuning of the physical properties of SnZrO3 and SnHfO3: A first principle studyMd. Jaynal Abedin0Md. Sajib Hossain1M. Atikur Rahman2Ehsanul Azim3Md. Majibul Haque Babu4Md. Ibrahim Kholil5Alamgir Kabir6Department of Materials and Matallurgical Engineering, Bangladesh University of Engineering and Technology (BUET), Dhaka 1000, BangladeshDepartment of Physics, University of Dhaka, Dhaka 1000, BangladeshDepartment of Electrical and Electronic Engineering, University of Chittagong, Chittagong 4331, BanglaseshDepartment of Mechanical Engineering, Bangladesh University of Engineering and Technology (BUET), Dhaka 1000, BangladeshBasic Science Division, World University of Bangladesh, Dhaka 1205, BangladeshDepartment of Physics, Pabna University of Engineering and Technology, Pabna, BangladeshDepartment of Physics, University of Dhaka, Dhaka 1000, BangladeshStructural, electronic, optical, and mechanical properties of cubic SnZrO3 and SnHfO3 have been studied under different hydrostatic pressures within the framework of density functional theory. A strong atomic interaction resulting from a considerable drop in the lattice parameter and bond length was observed. The Sn–O and Hf/Zr–O showed strong ionic and weak covalent characteristics, respectively, and the bond strengths are found to enhance under the applied pressure. Poisson’s ratio of these compounds also supports the bonding nature. The external pressure remarkably changed the optical absorption and conductivity of the materials to a higher value in the UV region of the solar spectrum and the direct bandgap of Sn(Zr/Hf)O3 significantly reduced, thereby enhancing the conductivity. Likewise, in other optical parameters, the elastic properties exhibited some noticeable changes: the stiffness, ductility, anisotropy, hardness, and machinability of these materials were significantly increased due to external pressure. All the findings indicate the high potentiality of these compounds to be used in optoelectronics and photovoltaic applications in the UV spectrum under hydrostatic pressure.http://dx.doi.org/10.1063/5.0155921 |
| spellingShingle | Md. Jaynal Abedin Md. Sajib Hossain M. Atikur Rahman Ehsanul Azim Md. Majibul Haque Babu Md. Ibrahim Kholil Alamgir Kabir Pressure induced tuning of the physical properties of SnZrO3 and SnHfO3: A first principle study AIP Advances |
| title | Pressure induced tuning of the physical properties of SnZrO3 and SnHfO3: A first principle study |
| title_full | Pressure induced tuning of the physical properties of SnZrO3 and SnHfO3: A first principle study |
| title_fullStr | Pressure induced tuning of the physical properties of SnZrO3 and SnHfO3: A first principle study |
| title_full_unstemmed | Pressure induced tuning of the physical properties of SnZrO3 and SnHfO3: A first principle study |
| title_short | Pressure induced tuning of the physical properties of SnZrO3 and SnHfO3: A first principle study |
| title_sort | pressure induced tuning of the physical properties of snzro3 and snhfo3 a first principle study |
| url | http://dx.doi.org/10.1063/5.0155921 |
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