Magnetic, Electronic, and Optical Studies of Gd-Doped WO<sub>3</sub>: A First Principle Study
Tungsten trioxide (WO<sub>3</sub>) is mainly studied as an electrochromic material and received attention due to N-type oxide-based semiconductors. The magnetic, structural, and optical behavior of pristine WO<sub>3</sub> and gadolinium (Gd)-doped WO<sub>3</sub> a...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-10-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/20/6976 |
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| author | Ali Bahadur Tehseen Ali Anjum Mah Roosh Shahid Iqbal Hamad Alrbyawi Muhammad Abdul Qayyum Zaheer Ahmad Murefah Mana Al-Anazy Eslam B. Elkaeed Rami Adel Pashameah Eman Alzahrani Abd-ElAziem Farouk |
| author_facet | Ali Bahadur Tehseen Ali Anjum Mah Roosh Shahid Iqbal Hamad Alrbyawi Muhammad Abdul Qayyum Zaheer Ahmad Murefah Mana Al-Anazy Eslam B. Elkaeed Rami Adel Pashameah Eman Alzahrani Abd-ElAziem Farouk |
| author_sort | Ali Bahadur |
| collection | DOAJ |
| description | Tungsten trioxide (WO<sub>3</sub>) is mainly studied as an electrochromic material and received attention due to N-type oxide-based semiconductors. The magnetic, structural, and optical behavior of pristine WO<sub>3</sub> and gadolinium (Gd)-doped WO<sub>3</sub> are being investigated using density functional theory. For exchange-correlation potential energy, generalized gradient approximation (GGA+U) is used in our calculations, where U is the Hubbard potential. The estimated bandgap of pure WO<sub>3</sub> is 2.5 eV. After the doping of Gd, some states cross the Fermi level, and WO<sub>3</sub> acts as a degenerate semiconductor with a 2 eV bandgap. Spin-polarized calculations show that the system is antiferromagnetic in its ground state. The WO<sub>3</sub> material is a semiconductor, as there is a bandgap of 2.5 eV between the valence and conduction bands. The Gd-doped WO<sub>3</sub>’s band structure shows few states across the Fermi level, which means that the material is metal or semimetal. After the doping of Gd, WO<sub>3</sub> becomes the degenerate semiconductor with a bandgap of 2 eV. The energy difference between ferromagnetic (FM) and antiferromagnetic (AFM) configurations is negative, so the Gd-doped WO<sub>3</sub> system is AFM. The pure WO<sub>3</sub> is nonmagnetic, where the magnetic moment in the system after doping Gd is 9.5599575 μB. |
| first_indexed | 2024-03-09T19:42:32Z |
| format | Article |
| id | doaj.art-8da4d86e6ab14f49aead6a7c30f143e8 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T19:42:32Z |
| publishDate | 2022-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-8da4d86e6ab14f49aead6a7c30f143e82023-11-24T01:34:56ZengMDPI AGMolecules1420-30492022-10-012720697610.3390/molecules27206976Magnetic, Electronic, and Optical Studies of Gd-Doped WO<sub>3</sub>: A First Principle StudyAli Bahadur0Tehseen Ali Anjum1Mah Roosh2Shahid Iqbal3Hamad Alrbyawi4Muhammad Abdul Qayyum5Zaheer Ahmad6Murefah Mana Al-Anazy7Eslam B. Elkaeed8Rami Adel Pashameah9Eman Alzahrani10Abd-ElAziem Farouk11Department of Chemistry, College of Science and Technology, Wenzhou-Kean University, Wenzhou 325060, ChinaNanomagnetism Laboratory, Department of Physics, COMSATS University Islamabad, Islamabad 45550, PakistanDepartment of Chemistry, School of Natural Sciences (SNS), National University of Sciences and Technology (NUST), H-12, Islamabad 46000, PakistanDepartment of Chemistry, School of Natural Sciences (SNS), National University of Sciences and Technology (NUST), H-12, Islamabad 46000, PakistanPharmaceutics and Pharmaceutical Technology Department, College of Pharmacy, Taibah University, Medina 42353, Saudi ArabiaDepartment of Chemistry, Division of Science & Technology, University of Education, Lahore 54770, PakistanDepartment of Chemistry, University of Wah, Quaid Avenue, Wah Cantt 47040, PakistanDepartment of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi ArabiaDepartment of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh 13713, Saudi ArabiaDepartment of Chemistry, Faculty of Applied Science, Umm Al-Qura University, Makkah 24230, Saudi ArabiaDepartment of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaDepartment of Biotechnology College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaTungsten trioxide (WO<sub>3</sub>) is mainly studied as an electrochromic material and received attention due to N-type oxide-based semiconductors. The magnetic, structural, and optical behavior of pristine WO<sub>3</sub> and gadolinium (Gd)-doped WO<sub>3</sub> are being investigated using density functional theory. For exchange-correlation potential energy, generalized gradient approximation (GGA+U) is used in our calculations, where U is the Hubbard potential. The estimated bandgap of pure WO<sub>3</sub> is 2.5 eV. After the doping of Gd, some states cross the Fermi level, and WO<sub>3</sub> acts as a degenerate semiconductor with a 2 eV bandgap. Spin-polarized calculations show that the system is antiferromagnetic in its ground state. The WO<sub>3</sub> material is a semiconductor, as there is a bandgap of 2.5 eV between the valence and conduction bands. The Gd-doped WO<sub>3</sub>’s band structure shows few states across the Fermi level, which means that the material is metal or semimetal. After the doping of Gd, WO<sub>3</sub> becomes the degenerate semiconductor with a bandgap of 2 eV. The energy difference between ferromagnetic (FM) and antiferromagnetic (AFM) configurations is negative, so the Gd-doped WO<sub>3</sub> system is AFM. The pure WO<sub>3</sub> is nonmagnetic, where the magnetic moment in the system after doping Gd is 9.5599575 μB.https://www.mdpi.com/1420-3049/27/20/6976Gd-dopedWO<sub>3</sub>first-principle studyantiferromagneticbandgap tuning |
| spellingShingle | Ali Bahadur Tehseen Ali Anjum Mah Roosh Shahid Iqbal Hamad Alrbyawi Muhammad Abdul Qayyum Zaheer Ahmad Murefah Mana Al-Anazy Eslam B. Elkaeed Rami Adel Pashameah Eman Alzahrani Abd-ElAziem Farouk Magnetic, Electronic, and Optical Studies of Gd-Doped WO<sub>3</sub>: A First Principle Study Molecules Gd-doped WO<sub>3</sub> first-principle study antiferromagnetic bandgap tuning |
| title | Magnetic, Electronic, and Optical Studies of Gd-Doped WO<sub>3</sub>: A First Principle Study |
| title_full | Magnetic, Electronic, and Optical Studies of Gd-Doped WO<sub>3</sub>: A First Principle Study |
| title_fullStr | Magnetic, Electronic, and Optical Studies of Gd-Doped WO<sub>3</sub>: A First Principle Study |
| title_full_unstemmed | Magnetic, Electronic, and Optical Studies of Gd-Doped WO<sub>3</sub>: A First Principle Study |
| title_short | Magnetic, Electronic, and Optical Studies of Gd-Doped WO<sub>3</sub>: A First Principle Study |
| title_sort | magnetic electronic and optical studies of gd doped wo sub 3 sub a first principle study |
| topic | Gd-doped WO<sub>3</sub> first-principle study antiferromagnetic bandgap tuning |
| url | https://www.mdpi.com/1420-3049/27/20/6976 |
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