Exploring Layered Ruddlesden-Popper Structures for High-Performance Energy Devices
This study presents comprehensive DFT calculations to determine the structural, electronic, mechanical, and optical properties of the Ruddlesden–Popper Phase family member, La<sub>2</sub>XO<sub>4</sub>, which has an orthorhombic crystal structure with a Cmce space group. Ultr...
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2025-06-01
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| author | Ahmad Hussain Sumaira Zafar Nawishta Jabeen Muhammad Usman Khan Imtiaz Ahmad Khan Mahmoud M. Hessien |
| author_facet | Ahmad Hussain Sumaira Zafar Nawishta Jabeen Muhammad Usman Khan Imtiaz Ahmad Khan Mahmoud M. Hessien |
| author_sort | Ahmad Hussain |
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| description | This study presents comprehensive DFT calculations to determine the structural, electronic, mechanical, and optical properties of the Ruddlesden–Popper Phase family member, La<sub>2</sub>XO<sub>4</sub>, which has an orthorhombic crystal structure with a Cmce space group. Ultrasoft pseudopotential plane wave and PBE-GGA approaches have been implemented using the CASTEP tool. The exchange–correlation approximation calculations show that the La<sub>2</sub>XO<sub>4</sub> (where X = Ni, Fe, Ba, and Pb) compounds possess no band gap. The results indicate that the compounds are metallic, which are ideal for supercapacitor (SC) applications. The compound’s optical conductivity, dielectric function, extinction coefficients, absorption refractive index, loss function, and reflectivity are also analyzed for SC applications. UV spectra of the compounds observed high absorption coefficient (10<sup>5</sup> cm<sup>−1</sup>), dielectric function (9–10), optical conductivity (7 fs<sup>−1</sup>), and refractive index (4) values. Furthermore, as B/G > 1.75, the mechanical (elastic) properties have shown ductile behavior and mechanical stability. Using the Born stability criteria, the mechanical stability of the compounds is examined. All of the compounds are ductile, according to Pugh’s and Frantesvich ratios. Finally, time-simulations-dependent temperature stability plots for the compounds are computed by employing dynamical stability with norm-conserved pseudopotential, which confirm their potential for SC applications. |
| format | Article |
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| institution | Kabale University |
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| publishDate | 2025-06-01 |
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| record_format | Article |
| series | Inorganics |
| spelling | doaj-art-2cb862e83a174b01994ac86e54eae80c2025-08-20T03:24:36ZengMDPI AGInorganics2304-67402025-06-0113620310.3390/inorganics13060203Exploring Layered Ruddlesden-Popper Structures for High-Performance Energy DevicesAhmad Hussain0Sumaira Zafar1Nawishta Jabeen2Muhammad Usman Khan3Imtiaz Ahmad Khan4Mahmoud M. Hessien5Department of Physics, The University of Lahore, Sargodha Campus, Sargodha 40100, PakistanDepartment of Physics, The University of Lahore, Sargodha Campus, Sargodha 40100, PakistanDepartment of Physics, Fatima Jinnah Women University, Rawalpindi 46000, PakistanNational Key Laboratory of Tunable Laser Technology, Institute of Optoelectronics, Department of Electronics Science and Technology, Harbin Institute of Technology, Harbin 150080, ChinaShenzhen Key Laboratory of Flexible Printed Electronics Technology, Harbin Institute of Technology, Shenzhen 518055, ChinaDepartment of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaThis study presents comprehensive DFT calculations to determine the structural, electronic, mechanical, and optical properties of the Ruddlesden–Popper Phase family member, La<sub>2</sub>XO<sub>4</sub>, which has an orthorhombic crystal structure with a Cmce space group. Ultrasoft pseudopotential plane wave and PBE-GGA approaches have been implemented using the CASTEP tool. The exchange–correlation approximation calculations show that the La<sub>2</sub>XO<sub>4</sub> (where X = Ni, Fe, Ba, and Pb) compounds possess no band gap. The results indicate that the compounds are metallic, which are ideal for supercapacitor (SC) applications. The compound’s optical conductivity, dielectric function, extinction coefficients, absorption refractive index, loss function, and reflectivity are also analyzed for SC applications. UV spectra of the compounds observed high absorption coefficient (10<sup>5</sup> cm<sup>−1</sup>), dielectric function (9–10), optical conductivity (7 fs<sup>−1</sup>), and refractive index (4) values. Furthermore, as B/G > 1.75, the mechanical (elastic) properties have shown ductile behavior and mechanical stability. Using the Born stability criteria, the mechanical stability of the compounds is examined. All of the compounds are ductile, according to Pugh’s and Frantesvich ratios. Finally, time-simulations-dependent temperature stability plots for the compounds are computed by employing dynamical stability with norm-conserved pseudopotential, which confirm their potential for SC applications.https://www.mdpi.com/2304-6740/13/6/203Ruddlesden–Popper phaseDFTCASTEPLa<sub>2</sub>XO<sub>4</sub>supercapacitor |
| spellingShingle | Ahmad Hussain Sumaira Zafar Nawishta Jabeen Muhammad Usman Khan Imtiaz Ahmad Khan Mahmoud M. Hessien Exploring Layered Ruddlesden-Popper Structures for High-Performance Energy Devices Inorganics Ruddlesden–Popper phase DFT CASTEP La<sub>2</sub>XO<sub>4</sub> supercapacitor |
| title | Exploring Layered Ruddlesden-Popper Structures for High-Performance Energy Devices |
| title_full | Exploring Layered Ruddlesden-Popper Structures for High-Performance Energy Devices |
| title_fullStr | Exploring Layered Ruddlesden-Popper Structures for High-Performance Energy Devices |
| title_full_unstemmed | Exploring Layered Ruddlesden-Popper Structures for High-Performance Energy Devices |
| title_short | Exploring Layered Ruddlesden-Popper Structures for High-Performance Energy Devices |
| title_sort | exploring layered ruddlesden popper structures for high performance energy devices |
| topic | Ruddlesden–Popper phase DFT CASTEP La<sub>2</sub>XO<sub>4</sub> supercapacitor |
| url | https://www.mdpi.com/2304-6740/13/6/203 |
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