Investigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study)
We study electronic and optical properties of zincblende GaN doped with various Cr concentrations (3.12%, 6.25%, 9.37%). We conduct the calculations by employing DFT + U in Wien2K code while supercell size (1 × 2 × 2) is kept fixed for all cases. Electronic properties are changed with effect of dopa...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/ab79cf |
| _version_ | 1827868864159940608 |
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| author | M Junaid Iqbal Khan Juan Liu Zarfishan Kanwal Muhammad Ismail Khan M Nauman Usmani Ata Ur Rahman Khalid |
| author_facet | M Junaid Iqbal Khan Juan Liu Zarfishan Kanwal Muhammad Ismail Khan M Nauman Usmani Ata Ur Rahman Khalid |
| author_sort | M Junaid Iqbal Khan |
| collection | DOAJ |
| description | We study electronic and optical properties of zincblende GaN doped with various Cr concentrations (3.12%, 6.25%, 9.37%). We conduct the calculations by employing DFT + U in Wien2K code while supercell size (1 × 2 × 2) is kept fixed for all cases. Electronic properties are changed with effect of dopant where 3 d levels of dopant and 2 p level of N pro d uce p - d hybridization and this hybridization is highly affected by increasing impurity contents. Absorption spectra are blue shifted upon increase in dopant contents and absorption peaks are more pronounced in UV region. Refractive index and dielectric constant shows decrease as Cr concentration increases. Results reported in study indicate that Cr:GaN material may be considered a potential candidate for fabrication of optoelectronic, photonic and spintronic devices. |
| first_indexed | 2024-03-12T15:37:29Z |
| format | Article |
| id | doaj.art-94c1d8bc6a014296b65c5027b37a895b |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:37:29Z |
| publishDate | 2020-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-94c1d8bc6a014296b65c5027b37a895b2023-08-09T16:08:20ZengIOP PublishingMaterials Research Express2053-15912020-01-017505590410.1088/2053-1591/ab79cfInvestigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study)M Junaid Iqbal Khan0https://orcid.org/0000-0002-8051-7098Juan Liu1https://orcid.org/0000-0002-9709-7894Zarfishan Kanwal2Muhammad Ismail Khan3https://orcid.org/0000-0002-3160-5980M Nauman Usmani4https://orcid.org/0000-0002-6547-1327Ata Ur Rahman Khalid5School of Optics and Photonics, Beijing Institute of Technology (BIT) , Beijing, 10081, People’s Republic of China; Laboratory of Theoretical and Experimental Physics, Department of Physics, Bahauddin Zakariya University , Multan, 60800, PakistanSchool of Optics and Photonics, Beijing Institute of Technology (BIT) , Beijing, 10081, People’s Republic of ChinaLaboratory of Theoretical and Experimental Physics, Department of Physics, Bahauddin Zakariya University , Multan, 60800, PakistanSchool of Optics and Photonics, Beijing Institute of Technology (BIT) , Beijing, 10081, People’s Republic of China; Department of Electrical Engineering, COMSATS University , Islamabad, Attock Campus, PakistanLaboratory of Theoretical and Experimental Physics, Department of Physics, Bahauddin Zakariya University , Multan, 60800, PakistanSchool of Optics and Photonics, Beijing Institute of Technology (BIT) , Beijing, 10081, People’s Republic of ChinaWe study electronic and optical properties of zincblende GaN doped with various Cr concentrations (3.12%, 6.25%, 9.37%). We conduct the calculations by employing DFT + U in Wien2K code while supercell size (1 × 2 × 2) is kept fixed for all cases. Electronic properties are changed with effect of dopant where 3 d levels of dopant and 2 p level of N pro d uce p - d hybridization and this hybridization is highly affected by increasing impurity contents. Absorption spectra are blue shifted upon increase in dopant contents and absorption peaks are more pronounced in UV region. Refractive index and dielectric constant shows decrease as Cr concentration increases. Results reported in study indicate that Cr:GaN material may be considered a potential candidate for fabrication of optoelectronic, photonic and spintronic devices.https://doi.org/10.1088/2053-1591/ab79cfgallium nitrideCr dopingDFT + U calculationsdensity of states (DOS)optical properties |
| spellingShingle | M Junaid Iqbal Khan Juan Liu Zarfishan Kanwal Muhammad Ismail Khan M Nauman Usmani Ata Ur Rahman Khalid Investigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study) Materials Research Express gallium nitride Cr doping DFT + U calculations density of states (DOS) optical properties |
| title | Investigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study) |
| title_full | Investigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study) |
| title_fullStr | Investigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study) |
| title_full_unstemmed | Investigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study) |
| title_short | Investigating optical properties of Cr:GaN system for various Cr concentrations (A DFT + U study) |
| title_sort | investigating optical properties of cr gan system for various cr concentrations a dft u study |
| topic | gallium nitride Cr doping DFT + U calculations density of states (DOS) optical properties |
| url | https://doi.org/10.1088/2053-1591/ab79cf |
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