Ab-initio study of pressure influenced elastic, mechanical and optoelectronic properties of Cd0.25Zn0.75Se alloy for space photovoltaics
Abstract The optoelectronic properties of the ternary Cd0.25Zn0.75Se alloy are reported under the influence of a high pressure ranging from 0 to 25 GPa, within a modified Becke–Jhonson potential using density functional theory. This alloy has a cubic symmetry, is mechanically stable, and its bulk mo...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2022-07-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-022-17218-8 |
| _version_ | 1818162855949631488 |
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| author | Muhammad Aamir Iqbal Maria Malik Wajeehah Shahid Shaheen Irfan Arnold C. Alguno Kareem Morsy Rey Y. Capangpangan Phuong V. Pham Jeong Ryeol Choi |
| author_facet | Muhammad Aamir Iqbal Maria Malik Wajeehah Shahid Shaheen Irfan Arnold C. Alguno Kareem Morsy Rey Y. Capangpangan Phuong V. Pham Jeong Ryeol Choi |
| author_sort | Muhammad Aamir Iqbal |
| collection | DOAJ |
| description | Abstract The optoelectronic properties of the ternary Cd0.25Zn0.75Se alloy are reported under the influence of a high pressure ranging from 0 to 25 GPa, within a modified Becke–Jhonson potential using density functional theory. This alloy has a cubic symmetry, is mechanically stable, and its bulk modulus rises with pressure. It is observed to be a direct bandgap material with a bandgap energy that increases from 2.37 to 3.11 eV with rise in pressure. Pressure changes the optical and electronic properties, causing the absorption coefficient to rise and absorb visible green-to-violet light. The static dielectric constant, along with the static index of refraction, both increase under the influence of pressure. Optical constants, including dielectric constant, optical conductivity, refractive index, extinction coefficient, and reflection, are also investigated and discussed. This DFT forecast explores important research directions for the usage of the CdZnSe semiconductor alloys in the manufacturing of space photovoltaic and optoelectronic devices operating at different pressures. |
| first_indexed | 2024-12-11T16:40:18Z |
| format | Article |
| id | doaj.art-7f361a6b16494577bfb3164230cd367c |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-12-11T16:40:18Z |
| publishDate | 2022-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-7f361a6b16494577bfb3164230cd367c2022-12-22T00:58:20ZengNature PortfolioScientific Reports2045-23222022-07-0112111210.1038/s41598-022-17218-8Ab-initio study of pressure influenced elastic, mechanical and optoelectronic properties of Cd0.25Zn0.75Se alloy for space photovoltaicsMuhammad Aamir Iqbal0Maria Malik1Wajeehah Shahid2Shaheen Irfan3Arnold C. Alguno4Kareem Morsy5Rey Y. Capangpangan6Phuong V. Pham7Jeong Ryeol Choi8Centre of Excellence in Solid State Physics, University of the PunjabCentre of Excellence in Solid State Physics, University of the PunjabDepartment of Physics, The University of LahoreDepartment of Physics, The University of LahoreDepartment of Physics, Premier Research Institute of Science and Mathematics (PRISM), Mindanao State University - Iligan Institute of TechnologyBiology Department, College of Science, King Khalid UniversityDepartment of Physical Sciences and Mathematics, College of Science and Environment, Mindanao State University at NaawanHangzhou Global Scientific and Technological Innovation Center, School of Micro-Nano Electronics, Zhejiang UniversityDepartment of Nanoengineering, Kyonggi UniversityAbstract The optoelectronic properties of the ternary Cd0.25Zn0.75Se alloy are reported under the influence of a high pressure ranging from 0 to 25 GPa, within a modified Becke–Jhonson potential using density functional theory. This alloy has a cubic symmetry, is mechanically stable, and its bulk modulus rises with pressure. It is observed to be a direct bandgap material with a bandgap energy that increases from 2.37 to 3.11 eV with rise in pressure. Pressure changes the optical and electronic properties, causing the absorption coefficient to rise and absorb visible green-to-violet light. The static dielectric constant, along with the static index of refraction, both increase under the influence of pressure. Optical constants, including dielectric constant, optical conductivity, refractive index, extinction coefficient, and reflection, are also investigated and discussed. This DFT forecast explores important research directions for the usage of the CdZnSe semiconductor alloys in the manufacturing of space photovoltaic and optoelectronic devices operating at different pressures.https://doi.org/10.1038/s41598-022-17218-8 |
| spellingShingle | Muhammad Aamir Iqbal Maria Malik Wajeehah Shahid Shaheen Irfan Arnold C. Alguno Kareem Morsy Rey Y. Capangpangan Phuong V. Pham Jeong Ryeol Choi Ab-initio study of pressure influenced elastic, mechanical and optoelectronic properties of Cd0.25Zn0.75Se alloy for space photovoltaics Scientific Reports |
| title | Ab-initio study of pressure influenced elastic, mechanical and optoelectronic properties of Cd0.25Zn0.75Se alloy for space photovoltaics |
| title_full | Ab-initio study of pressure influenced elastic, mechanical and optoelectronic properties of Cd0.25Zn0.75Se alloy for space photovoltaics |
| title_fullStr | Ab-initio study of pressure influenced elastic, mechanical and optoelectronic properties of Cd0.25Zn0.75Se alloy for space photovoltaics |
| title_full_unstemmed | Ab-initio study of pressure influenced elastic, mechanical and optoelectronic properties of Cd0.25Zn0.75Se alloy for space photovoltaics |
| title_short | Ab-initio study of pressure influenced elastic, mechanical and optoelectronic properties of Cd0.25Zn0.75Se alloy for space photovoltaics |
| title_sort | ab initio study of pressure influenced elastic mechanical and optoelectronic properties of cd0 25zn0 75se alloy for space photovoltaics |
| url | https://doi.org/10.1038/s41598-022-17218-8 |
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