Physical Properties of Electrode Materials of Rechargeable Lithium Ion Batteries via DFT Calculations
We performed a density functional theory (DFT) study on Li2VO2F to assess its electronic structure. All calculations were conducted employing the plane wave pseudopotentials basis set. Electronic structure of Li2VO2F was calculated in the framework of the Hubbard U density functional theory (DFT+U)...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Semnan University
2024-07-01
|
| Series: | Progress in Physics of Applied Materials |
| Subjects: | |
| Online Access: | https://ppam.semnan.ac.ir/article_9023_3be662402742b193dad1621e9630d24f.pdf |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1841527694612758528 |
|---|---|
| author | Zeinab Saeedi Pour Jaafar Jalilian Seiyed Hamid Reza Shojaei |
| author_facet | Zeinab Saeedi Pour Jaafar Jalilian Seiyed Hamid Reza Shojaei |
| author_sort | Zeinab Saeedi Pour |
| collection | DOAJ |
| description | We performed a density functional theory (DFT) study on Li2VO2F to assess its electronic structure. All calculations were conducted employing the plane wave pseudopotentials basis set. Electronic structure of Li2VO2F was calculated in the framework of the Hubbard U density functional theory (DFT+U) method. The geometry of the unit cell was optimized in triclinic and monoclinic phases. The effect of adding the Hubbard parameter on the band structure as well as the partial density of states were investigated and the contribution of different atoms in the total density of states was investigated separately. Hubbard parameter added the electron-electron interaction in the calculations, which has led to an increase in the bandgap value and more accurate results compared to the existing experimental results. It was observed that the monoclinic phase exhibits a smaller gap bandwidth than the triclinic phase. Also the calculated band structure indicates the presence of an indirect gap in both phases of this compound. |
| format | Article |
| id | doaj-art-9854715515434eefbb9077256535097d |
| institution | Kabale University |
| issn | 2783-4794 |
| language | English |
| publishDate | 2024-07-01 |
| publisher | Semnan University |
| record_format | Article |
| series | Progress in Physics of Applied Materials |
| spelling | doaj-art-9854715515434eefbb9077256535097d2025-01-15T08:13:46ZengSemnan UniversityProgress in Physics of Applied Materials2783-47942024-07-014216516910.22075/ppam.2024.34656.11089023Physical Properties of Electrode Materials of Rechargeable Lithium Ion Batteries via DFT CalculationsZeinab Saeedi Pour0Jaafar Jalilian1Seiyed Hamid Reza Shojaei2Department of Physics, Faculty of Science, Sahand University of Technology, Tabriz, P.O. Box: 513351996, IranDepartment of Physics, Faculty of Science, Yasouj University, Yasouj, P.O. Box: 7591874934, IranDepartment of Physics, Faculty of Science, Sahand University of Technology, Tabriz, P.O. Box: 513351996, IranWe performed a density functional theory (DFT) study on Li2VO2F to assess its electronic structure. All calculations were conducted employing the plane wave pseudopotentials basis set. Electronic structure of Li2VO2F was calculated in the framework of the Hubbard U density functional theory (DFT+U) method. The geometry of the unit cell was optimized in triclinic and monoclinic phases. The effect of adding the Hubbard parameter on the band structure as well as the partial density of states were investigated and the contribution of different atoms in the total density of states was investigated separately. Hubbard parameter added the electron-electron interaction in the calculations, which has led to an increase in the bandgap value and more accurate results compared to the existing experimental results. It was observed that the monoclinic phase exhibits a smaller gap bandwidth than the triclinic phase. Also the calculated band structure indicates the presence of an indirect gap in both phases of this compound.https://ppam.semnan.ac.ir/article_9023_3be662402742b193dad1621e9630d24f.pdflithium-ion batteriesli2vo2fcathodedensity functional theory |
| spellingShingle | Zeinab Saeedi Pour Jaafar Jalilian Seiyed Hamid Reza Shojaei Physical Properties of Electrode Materials of Rechargeable Lithium Ion Batteries via DFT Calculations Progress in Physics of Applied Materials lithium-ion batteries li2vo2f cathode density functional theory |
| title | Physical Properties of Electrode Materials of Rechargeable Lithium Ion Batteries via DFT Calculations |
| title_full | Physical Properties of Electrode Materials of Rechargeable Lithium Ion Batteries via DFT Calculations |
| title_fullStr | Physical Properties of Electrode Materials of Rechargeable Lithium Ion Batteries via DFT Calculations |
| title_full_unstemmed | Physical Properties of Electrode Materials of Rechargeable Lithium Ion Batteries via DFT Calculations |
| title_short | Physical Properties of Electrode Materials of Rechargeable Lithium Ion Batteries via DFT Calculations |
| title_sort | physical properties of electrode materials of rechargeable lithium ion batteries via dft calculations |
| topic | lithium-ion batteries li2vo2f cathode density functional theory |
| url | https://ppam.semnan.ac.ir/article_9023_3be662402742b193dad1621e9630d24f.pdf |
| work_keys_str_mv | AT zeinabsaeedipour physicalpropertiesofelectrodematerialsofrechargeablelithiumionbatteriesviadftcalculations AT jaafarjalilian physicalpropertiesofelectrodematerialsofrechargeablelithiumionbatteriesviadftcalculations AT seiyedhamidrezashojaei physicalpropertiesofelectrodematerialsofrechargeablelithiumionbatteriesviadftcalculations |