Photocatalytic behavior of LiNbO3: a DFT-based investigation of electronic and optical properties
This study employs Density Functional Theory (DFT) to explain the photocatalytic mechanisms of Lithium Niobate (LiNbO3), a promising material for environmental and energy applications. The exchange correlation for this study is based on modified Perdew-Burke-Ernzerhof generalized gradient approximat...
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| Format: | Conference or Workshop Item |
| Language: | en |
| Published: |
2024
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| Online Access: | https://ir.uitm.edu.my/id/eprint/132191/1/132191.pdf https://ir.uitm.edu.my/id/eprint/132191/ |
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| _version_ | 1862315691180294144 |
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| author | Zainuddin, Lili Widarti Mohamad Taib, Mohamad Fariz |
| author_facet | Zainuddin, Lili Widarti Mohamad Taib, Mohamad Fariz |
| author_sort | Zainuddin, Lili Widarti |
| building | Tun Abdul Razak Library |
| collection | Institutional Repository |
| content_provider | Universiti Teknologi Mara |
| content_source | UiTM Institutional Repository |
| continent | Asia |
| country | Malaysia |
| description | This study employs Density Functional Theory (DFT) to explain the photocatalytic mechanisms of Lithium Niobate (LiNbO3), a promising material for environmental and energy applications. The exchange correlation for this study is based on modified Perdew-Burke-Ernzerhof generalized gradient approximation for solids (GGA-PBEsol). The structural properties and electronic properties of LiNbO3 are comprehensively analyzed to understand its photocatalytic potential. From the band structure, calculations shows that LiNbO3 the band gap energy using GGAPBEsol is 3.48 eV. The optical absorption spectrum indicates strong absorption in the UV region which is agree the band gap value. The photocatalytic approach shows the theoretical process happend in the process. |
| format | Conference or Workshop Item |
| id | my.uitm.ir-132191 |
| institution | Universiti Teknologi Mara |
| language | en |
| publishDate | 2024 |
| record_format | eprints |
| spelling | my.uitm.ir-1321912026-03-31T06:24:15Z https://ir.uitm.edu.my/id/eprint/132191/ Photocatalytic behavior of LiNbO3: a DFT-based investigation of electronic and optical properties Zainuddin, Lili Widarti Mohamad Taib, Mohamad Fariz Electricity and magnetism Atmospheric temperature This study employs Density Functional Theory (DFT) to explain the photocatalytic mechanisms of Lithium Niobate (LiNbO3), a promising material for environmental and energy applications. The exchange correlation for this study is based on modified Perdew-Burke-Ernzerhof generalized gradient approximation for solids (GGA-PBEsol). The structural properties and electronic properties of LiNbO3 are comprehensively analyzed to understand its photocatalytic potential. From the band structure, calculations shows that LiNbO3 the band gap energy using GGAPBEsol is 3.48 eV. The optical absorption spectrum indicates strong absorption in the UV region which is agree the band gap value. The photocatalytic approach shows the theoretical process happend in the process. 2024-10 Conference or Workshop Item PeerReviewed text en https://ir.uitm.edu.my/id/eprint/132191/1/132191.pdf Zainuddin, Lili Widarti and Mohamad Taib, Mohamad Fariz (2024) Photocatalytic behavior of LiNbO3: a DFT-based investigation of electronic and optical properties. (2024) In: Final Year Project Colloquium 2024, 12 July 2024, Universiti Teknologi MARA, Perak Branch Tapah Campus. |
| spellingShingle | Electricity and magnetism Atmospheric temperature Zainuddin, Lili Widarti Mohamad Taib, Mohamad Fariz Photocatalytic behavior of LiNbO3: a DFT-based investigation of electronic and optical properties |
| title | Photocatalytic behavior of LiNbO3: a DFT-based investigation of electronic and optical properties |
| title_full | Photocatalytic behavior of LiNbO3: a DFT-based investigation of electronic and optical properties |
| title_fullStr | Photocatalytic behavior of LiNbO3: a DFT-based investigation of electronic and optical properties |
| title_full_unstemmed | Photocatalytic behavior of LiNbO3: a DFT-based investigation of electronic and optical properties |
| title_short | Photocatalytic behavior of LiNbO3: a DFT-based investigation of electronic and optical properties |
| title_sort | photocatalytic behavior of linbo3: a dft-based investigation of electronic and optical properties |
| topic | Electricity and magnetism Atmospheric temperature |
| url | https://ir.uitm.edu.my/id/eprint/132191/1/132191.pdf https://ir.uitm.edu.my/id/eprint/132191/ |
| url_provider | http://ir.uitm.edu.my/ |