Quantum chemical investigation of the electronic, optoelectronic, X-ray spectroscopy, and hydrogen storage capacity of AHfO3/BAgO3 (A = Cs, Ag; B = Hf, Cs) perovskite materials
This study focuses on investigating the structural, electronic, mechanical, X-ray spectroscopy, optoelectronic, and the hydrogen storage properties of AHfO3 and BAgO3 (A = Cs, Ag; B = Hf, Cs) perovskites using the first-principles density function theory (DFT) approach. The optimized compounds revea...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-12-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S221171562300320X |
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| author | Idongesit J. Mbonu Olisaeloka G. Sunday Hitler Louis Udochukwu G. Chukwu Alexander I. Ikeuba Adedapo S. Adeyinka |
| author_facet | Idongesit J. Mbonu Olisaeloka G. Sunday Hitler Louis Udochukwu G. Chukwu Alexander I. Ikeuba Adedapo S. Adeyinka |
| author_sort | Idongesit J. Mbonu |
| collection | DOAJ |
| description | This study focuses on investigating the structural, electronic, mechanical, X-ray spectroscopy, optoelectronic, and the hydrogen storage properties of AHfO3 and BAgO3 (A = Cs, Ag; B = Hf, Cs) perovskites using the first-principles density function theory (DFT) approach. The optimized compounds reveals that the Lattice constant as well as total energy data of AHfO3 and BAgO3 (A = Cs, Ag; B = Hf, Cs) which was observed to be in the order of CsAgO3 > CsHfO3 > AgHfO3 > HfAgO3, has the influence of cation size and position on the lattice constant. The PDOS plot of AgHfO3 shows that Hf-5p and O-2p orbital make significant contribution to the valence band, whereas the conduction band is formed from the electronic contributions of Ag-4d and O-2p states. For CsHfO3, the PDOS plot reveals that the valence band below the Fermi energy level results from the 5p and 2p electrons of Hf and O atoms, respectively. On the other hand, the major contributions for the conduction band formation are from the 4d – Ag and 2p – O orbitals. Additionally, the dielectric function, refractive index, and extinction coefficient were calculated in the energy range of 1 – 12 eV which shows fascinating optical properties. The structure when modified by hydrogenation to AgHfH3, CsHfH3, CsAgH3, and HfAgH3 showed results suggesting their good hydrogen storage characteristics. The estimated desorption temperature of CsAgH3, HfAgH3, CsHfH3 and AgHfH3 are in the range of 351, 344, 384 and 361 °K respectively while the formation energy was observed to be in the range of −44.995 to −50.277 KJ.mol−1.H2. |
| first_indexed | 2024-03-09T01:28:55Z |
| format | Article |
| id | doaj.art-fe8bd6c360984b12af4179c3df335ec0 |
| institution | Directory Open Access Journal |
| issn | 2211-7156 |
| language | English |
| last_indexed | 2024-03-09T01:28:55Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj.art-fe8bd6c360984b12af4179c3df335ec02023-12-10T06:15:11ZengElsevierResults in Chemistry2211-71562023-12-016101081Quantum chemical investigation of the electronic, optoelectronic, X-ray spectroscopy, and hydrogen storage capacity of AHfO3/BAgO3 (A = Cs, Ag; B = Hf, Cs) perovskite materialsIdongesit J. Mbonu0Olisaeloka G. Sunday1Hitler Louis2Udochukwu G. Chukwu3Alexander I. Ikeuba4Adedapo S. Adeyinka5Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Chemistry, Federal University of Petroleum Resources, Effurun, NigeriaComputational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, NigeriaComputational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria; Centre for Herbal Pharmacology and Environmental Sustainability, Chettinad Hospital and Research Institute, Chettinad Academy of Research and Education, Kelambakkam 603103, Tamil Nadu, India; Corresponding author at: Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria.Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, University of Calabar, Calabar, NigeriaDepartment of Pure and Applied Chemistry, University of Calabar, Calabar, NigeriaDepartment of Chemical Sciences, University of Johannesburg, Johannesburg, South AfricaThis study focuses on investigating the structural, electronic, mechanical, X-ray spectroscopy, optoelectronic, and the hydrogen storage properties of AHfO3 and BAgO3 (A = Cs, Ag; B = Hf, Cs) perovskites using the first-principles density function theory (DFT) approach. The optimized compounds reveals that the Lattice constant as well as total energy data of AHfO3 and BAgO3 (A = Cs, Ag; B = Hf, Cs) which was observed to be in the order of CsAgO3 > CsHfO3 > AgHfO3 > HfAgO3, has the influence of cation size and position on the lattice constant. The PDOS plot of AgHfO3 shows that Hf-5p and O-2p orbital make significant contribution to the valence band, whereas the conduction band is formed from the electronic contributions of Ag-4d and O-2p states. For CsHfO3, the PDOS plot reveals that the valence band below the Fermi energy level results from the 5p and 2p electrons of Hf and O atoms, respectively. On the other hand, the major contributions for the conduction band formation are from the 4d – Ag and 2p – O orbitals. Additionally, the dielectric function, refractive index, and extinction coefficient were calculated in the energy range of 1 – 12 eV which shows fascinating optical properties. The structure when modified by hydrogenation to AgHfH3, CsHfH3, CsAgH3, and HfAgH3 showed results suggesting their good hydrogen storage characteristics. The estimated desorption temperature of CsAgH3, HfAgH3, CsHfH3 and AgHfH3 are in the range of 351, 344, 384 and 361 °K respectively while the formation energy was observed to be in the range of −44.995 to −50.277 KJ.mol−1.H2.http://www.sciencedirect.com/science/article/pii/S221171562300320XPerovskiteDFTOptoelectronicsCrystal rigidityCation influence |
| spellingShingle | Idongesit J. Mbonu Olisaeloka G. Sunday Hitler Louis Udochukwu G. Chukwu Alexander I. Ikeuba Adedapo S. Adeyinka Quantum chemical investigation of the electronic, optoelectronic, X-ray spectroscopy, and hydrogen storage capacity of AHfO3/BAgO3 (A = Cs, Ag; B = Hf, Cs) perovskite materials Results in Chemistry Perovskite DFT Optoelectronics Crystal rigidity Cation influence |
| title | Quantum chemical investigation of the electronic, optoelectronic, X-ray spectroscopy, and hydrogen storage capacity of AHfO3/BAgO3 (A = Cs, Ag; B = Hf, Cs) perovskite materials |
| title_full | Quantum chemical investigation of the electronic, optoelectronic, X-ray spectroscopy, and hydrogen storage capacity of AHfO3/BAgO3 (A = Cs, Ag; B = Hf, Cs) perovskite materials |
| title_fullStr | Quantum chemical investigation of the electronic, optoelectronic, X-ray spectroscopy, and hydrogen storage capacity of AHfO3/BAgO3 (A = Cs, Ag; B = Hf, Cs) perovskite materials |
| title_full_unstemmed | Quantum chemical investigation of the electronic, optoelectronic, X-ray spectroscopy, and hydrogen storage capacity of AHfO3/BAgO3 (A = Cs, Ag; B = Hf, Cs) perovskite materials |
| title_short | Quantum chemical investigation of the electronic, optoelectronic, X-ray spectroscopy, and hydrogen storage capacity of AHfO3/BAgO3 (A = Cs, Ag; B = Hf, Cs) perovskite materials |
| title_sort | quantum chemical investigation of the electronic optoelectronic x ray spectroscopy and hydrogen storage capacity of ahfo3 bago3 a cs ag b hf cs perovskite materials |
| topic | Perovskite DFT Optoelectronics Crystal rigidity Cation influence |
| url | http://www.sciencedirect.com/science/article/pii/S221171562300320X |
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