Unveiling the Impact of 0–20 Gpa Hydrostatic Pressure on the Physical Properties of (Cs<sub>2</sub>HfCl<sub>6</sub>) Double Perovskite
The current work determines the physical properties of Cs<sub>2</sub>HfCl<sub>6</sub> photovoltaic compounds including their structural, electronic, and optical behavior, utilizing the DFT approach. The simulated Cs<sub>2</sub>HfCl<sub>6</sub> lattice...
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2025-04-01
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| author | Umar Farooq Nabeel Israr Belqees Hassan Ali Alnakhlani Mohamed Kallel Wasif ur Rehman Yong-Long Wang |
| author_facet | Umar Farooq Nabeel Israr Belqees Hassan Ali Alnakhlani Mohamed Kallel Wasif ur Rehman Yong-Long Wang |
| author_sort | Umar Farooq |
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| description | The current work determines the physical properties of Cs<sub>2</sub>HfCl<sub>6</sub> photovoltaic compounds including their structural, electronic, and optical behavior, utilizing the DFT approach. The simulated Cs<sub>2</sub>HfCl<sub>6</sub> lattice constants, cell volumes, and bond lengths decrease as the pressure increases from 0 to 20 GPa. The band structure analysis reveals that the calculated under-pressure (0–20 GPa) of Cs<sub>2</sub>HfCl<sub>6</sub> is semiconducting with a flexible indirect bandgap (5.44, 2.76, 2.02, 1.45, and 0.99) eV. The electronic bandgap diminishes (0–20 GPa), transitioning the compound from the UV to the visible spectra. This alteration improves the transition from the VBM to the CBM, hence augmenting the optical effectiveness. Concurrently, the dielectric function escalates, enhancing the absorption and conductivity, and causing a red shift in the optical spectra, while diminishing the reflection in the visible spectra. Our findings on the hydraulic pressure (0–20 GPa) and the electrical and optical properties indicate that Cs<sub>2</sub>HfCl<sub>6</sub> may be utilized in the development of next-generation solar cells, LEDs, UV sensors, and high-pressure optical instruments. |
| format | Article |
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| institution | OA Journals |
| issn | 2073-4352 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
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| series | Crystals |
| spelling | doaj-art-e85837a1d3144b508489d54774afbb2b2025-08-20T02:33:44ZengMDPI AGCrystals2073-43522025-04-0115539510.3390/cryst15050395Unveiling the Impact of 0–20 Gpa Hydrostatic Pressure on the Physical Properties of (Cs<sub>2</sub>HfCl<sub>6</sub>) Double PerovskiteUmar Farooq0Nabeel Israr1Belqees Hassan2Ali Alnakhlani3Mohamed Kallel4Wasif ur Rehman5Yong-Long Wang6School of Physics and Electronic Engineering, Linyi University, Linyi 276000, ChinaMaterial Modeling Laboratory (MML), Islamia College Peshawar, Peshawer 25000, PakistanDepartment of Physics, College of Science, Qassim University, Buraydah 51452, Saudi ArabiaDepartment of Physics, College of Science, Qassim University, Buraydah 51452, Saudi ArabiaDepartment of Physics, College of Science, Northern Border University, Arar 73213, Saudi ArabiaHubei Key Laboratory of Energy Storage and Power Battery, School of Optoelectronic Engineering, School of New Energy, Hubei University of Automotive Technology, Shiyan 442002, ChinaSchool of Physics and Electronic Engineering, Linyi University, Linyi 276000, ChinaThe current work determines the physical properties of Cs<sub>2</sub>HfCl<sub>6</sub> photovoltaic compounds including their structural, electronic, and optical behavior, utilizing the DFT approach. The simulated Cs<sub>2</sub>HfCl<sub>6</sub> lattice constants, cell volumes, and bond lengths decrease as the pressure increases from 0 to 20 GPa. The band structure analysis reveals that the calculated under-pressure (0–20 GPa) of Cs<sub>2</sub>HfCl<sub>6</sub> is semiconducting with a flexible indirect bandgap (5.44, 2.76, 2.02, 1.45, and 0.99) eV. The electronic bandgap diminishes (0–20 GPa), transitioning the compound from the UV to the visible spectra. This alteration improves the transition from the VBM to the CBM, hence augmenting the optical effectiveness. Concurrently, the dielectric function escalates, enhancing the absorption and conductivity, and causing a red shift in the optical spectra, while diminishing the reflection in the visible spectra. Our findings on the hydraulic pressure (0–20 GPa) and the electrical and optical properties indicate that Cs<sub>2</sub>HfCl<sub>6</sub> may be utilized in the development of next-generation solar cells, LEDs, UV sensors, and high-pressure optical instruments.https://www.mdpi.com/2073-4352/15/5/395DFTCs<sub>2</sub>HfCl<sub>6</sub>FP-LAPWTB-mBJhydraulic pressureelectronic band structure |
| spellingShingle | Umar Farooq Nabeel Israr Belqees Hassan Ali Alnakhlani Mohamed Kallel Wasif ur Rehman Yong-Long Wang Unveiling the Impact of 0–20 Gpa Hydrostatic Pressure on the Physical Properties of (Cs<sub>2</sub>HfCl<sub>6</sub>) Double Perovskite Crystals DFT Cs<sub>2</sub>HfCl<sub>6</sub> FP-LAPW TB-mBJ hydraulic pressure electronic band structure |
| title | Unveiling the Impact of 0–20 Gpa Hydrostatic Pressure on the Physical Properties of (Cs<sub>2</sub>HfCl<sub>6</sub>) Double Perovskite |
| title_full | Unveiling the Impact of 0–20 Gpa Hydrostatic Pressure on the Physical Properties of (Cs<sub>2</sub>HfCl<sub>6</sub>) Double Perovskite |
| title_fullStr | Unveiling the Impact of 0–20 Gpa Hydrostatic Pressure on the Physical Properties of (Cs<sub>2</sub>HfCl<sub>6</sub>) Double Perovskite |
| title_full_unstemmed | Unveiling the Impact of 0–20 Gpa Hydrostatic Pressure on the Physical Properties of (Cs<sub>2</sub>HfCl<sub>6</sub>) Double Perovskite |
| title_short | Unveiling the Impact of 0–20 Gpa Hydrostatic Pressure on the Physical Properties of (Cs<sub>2</sub>HfCl<sub>6</sub>) Double Perovskite |
| title_sort | unveiling the impact of 0 20 gpa hydrostatic pressure on the physical properties of cs sub 2 sub hfcl sub 6 sub double perovskite |
| topic | DFT Cs<sub>2</sub>HfCl<sub>6</sub> FP-LAPW TB-mBJ hydraulic pressure electronic band structure |
| url | https://www.mdpi.com/2073-4352/15/5/395 |
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