Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX<sub>3</sub> (X = F, Cl, Br, I)
We utilized a first-principle density functional theory for a comprehensive analysis of CsPbX<sub>3</sub> (X = F, Cl, Br, I) to explore its physical and chemical properties, including its mechanical behavior, electronic structure and optical properties. Calculations show that all four ma...
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| Format: | Article |
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MDPI AG
2023-11-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/22/7643 |
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| author | Yang Liu Canxiang Fang Shihe Lin Gaihui Liu Bohang Zhang Huihui Shi Nan Dong Nengxun Yang Fuchun Zhang Xiang Guo Xinghui Liu |
| author_facet | Yang Liu Canxiang Fang Shihe Lin Gaihui Liu Bohang Zhang Huihui Shi Nan Dong Nengxun Yang Fuchun Zhang Xiang Guo Xinghui Liu |
| author_sort | Yang Liu |
| collection | DOAJ |
| description | We utilized a first-principle density functional theory for a comprehensive analysis of CsPbX<sub>3</sub> (X = F, Cl, Br, I) to explore its physical and chemical properties, including its mechanical behavior, electronic structure and optical properties. Calculations show that all four materials have good stability, modulus of elasticity, hardness and wear resistance. Additionally, CsPbX<sub>3</sub> demonstrates a vertical electron leap and serves as a semiconductor material with direct band gaps of 3.600 eV, 3.111 eV, 2.538 eV and 2.085 eV. In examining its optical properties, we observed that the real and imaginary components of the dielectric function exhibit peaks within the low-energy range. Furthermore, the dielectric function gradually decreases as the photon energy increases. The absorption spectrum reveals that the CsPbX<sub>3</sub> material exhibits the highest UV light absorption, and as X changes (with the increase in atomic radius within the halogen group of elements), the light absorption undergoes a red shift, becoming stronger and enhancing light utilization. These properties underscore the material’s potential for application in microelectronic and optoelectronic device production. Moreover, they provide a theoretical reference for future investigations into CsPbX<sub>3</sub> materials. |
| first_indexed | 2024-03-09T16:34:08Z |
| format | Article |
| id | doaj.art-413a5a635cee4b1dbe6351670a7ad1f6 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T16:34:08Z |
| publishDate | 2023-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-413a5a635cee4b1dbe6351670a7ad1f62023-11-24T14:58:32ZengMDPI AGMolecules1420-30492023-11-012822764310.3390/molecules28227643Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX<sub>3</sub> (X = F, Cl, Br, I)Yang Liu0Canxiang Fang1Shihe Lin2Gaihui Liu3Bohang Zhang4Huihui Shi5Nan Dong6Nengxun Yang7Fuchun Zhang8Xiang Guo9Xinghui Liu10School of Physics and Electronic Information, Yan’an University, Yan’an 716000, ChinaScience and Technology on Aerospace Chemical Power Laboratory, Hubei Institute of Aerospace Chemotechnology, Xiangyang 441003, ChinaSchool of Physics and Electronic Information, Yan’an University, Yan’an 716000, ChinaSchool of Physics and Electronic Information, Yan’an University, Yan’an 716000, ChinaSchool of Physics and Electronic Information, Yan’an University, Yan’an 716000, ChinaSchool of Physics and Electronic Information, Yan’an University, Yan’an 716000, ChinaSchool of Physics and Electronic Information, Yan’an University, Yan’an 716000, ChinaSchool of Physics and Electronic Information, Yan’an University, Yan’an 716000, ChinaSchool of Physics and Electronic Information, Yan’an University, Yan’an 716000, ChinaScience and Technology on Aerospace Chemical Power Laboratory, Hubei Institute of Aerospace Chemotechnology, Xiangyang 441003, ChinaScience and Technology on Aerospace Chemical Power Laboratory, Hubei Institute of Aerospace Chemotechnology, Xiangyang 441003, ChinaWe utilized a first-principle density functional theory for a comprehensive analysis of CsPbX<sub>3</sub> (X = F, Cl, Br, I) to explore its physical and chemical properties, including its mechanical behavior, electronic structure and optical properties. Calculations show that all four materials have good stability, modulus of elasticity, hardness and wear resistance. Additionally, CsPbX<sub>3</sub> demonstrates a vertical electron leap and serves as a semiconductor material with direct band gaps of 3.600 eV, 3.111 eV, 2.538 eV and 2.085 eV. In examining its optical properties, we observed that the real and imaginary components of the dielectric function exhibit peaks within the low-energy range. Furthermore, the dielectric function gradually decreases as the photon energy increases. The absorption spectrum reveals that the CsPbX<sub>3</sub> material exhibits the highest UV light absorption, and as X changes (with the increase in atomic radius within the halogen group of elements), the light absorption undergoes a red shift, becoming stronger and enhancing light utilization. These properties underscore the material’s potential for application in microelectronic and optoelectronic device production. Moreover, they provide a theoretical reference for future investigations into CsPbX<sub>3</sub> materials.https://www.mdpi.com/1420-3049/28/22/7643first principlesCsPbX<sub>3</sub> (X = FClBrI)mechanical properties |
| spellingShingle | Yang Liu Canxiang Fang Shihe Lin Gaihui Liu Bohang Zhang Huihui Shi Nan Dong Nengxun Yang Fuchun Zhang Xiang Guo Xinghui Liu Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX<sub>3</sub> (X = F, Cl, Br, I) Molecules first principles CsPbX<sub>3</sub> (X = F Cl Br I) mechanical properties |
| title | Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX<sub>3</sub> (X = F, Cl, Br, I) |
| title_full | Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX<sub>3</sub> (X = F, Cl, Br, I) |
| title_fullStr | Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX<sub>3</sub> (X = F, Cl, Br, I) |
| title_full_unstemmed | Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX<sub>3</sub> (X = F, Cl, Br, I) |
| title_short | Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX<sub>3</sub> (X = F, Cl, Br, I) |
| title_sort | calculation of mechanical properties electronic structure and optical properties of cspbx sub 3 sub x f cl br i |
| topic | first principles CsPbX<sub>3</sub> (X = F Cl Br I) mechanical properties |
| url | https://www.mdpi.com/1420-3049/28/22/7643 |
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