New stable ultrawide bandgap As2O3 semiconductor materials
Ultrawide band gap materials have numerous potential applications in deep ultraviolet optoelectronics, as well as next-generation high-power and radio frequency electronics. Through the first-principles calculations based on density functional theory calculations, we demonstrate that the As _2 O _3...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2023-01-01
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| Series: | JPhys Materials |
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| Online Access: | https://doi.org/10.1088/2515-7639/acc099 |
| _version_ | 1827965015354769408 |
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| author | Yusuf Zuntu Abdullahi Rabia Caglayan Aybey Mogulkoc Yesim Mogulkoc Fatih Ersan |
| author_facet | Yusuf Zuntu Abdullahi Rabia Caglayan Aybey Mogulkoc Yesim Mogulkoc Fatih Ersan |
| author_sort | Yusuf Zuntu Abdullahi |
| collection | DOAJ |
| description | Ultrawide band gap materials have numerous potential applications in deep ultraviolet optoelectronics, as well as next-generation high-power and radio frequency electronics. Through the first-principles calculations based on density functional theory calculations, we demonstrate that the As _2 O _3 bulk and monolayer structures have excellent energetic, mechanical, and thermal stabilities. The bulk and monolayer of As _2 O _3 come in two distinct structures, namely st1-As _2 O _3 , and st2-As _2 O _3 . We show that the st1-As _2 O _3 and st2-As _2 O _3 monolayer and bilayer could be mechanically exfoliated from their bulk material and found that the cleavage energy values are significantly lower than those reported for similarly layered materials. By performing Perdew–Burke–Ernzerhof (PBE) and Heyd–Scuseria–Ernzerhof (HSE06) band structure calculations, we found that the bulk and monolayers of As _2 O _3 structures exhibit wide (PBE) and ultra-wide (HSE06) indirect band gaps. We further evaluate the As _2 O _3 layered thickness-dependent band gaps and found that band gap decreases uniformly as the number of st1-As _2 O _3 and st2-As _2 O _3 layers increases. Our findings demonstrate the potential of the As _2 O _3 structures for the future design of ultra-wide band gap semiconductor electronic devices. |
| first_indexed | 2024-04-09T17:26:18Z |
| format | Article |
| id | doaj.art-b5376c9e7dc64b6dbe9ae8204fec960b |
| institution | Directory Open Access Journal |
| issn | 2515-7639 |
| language | English |
| last_indexed | 2024-04-09T17:26:18Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | JPhys Materials |
| spelling | doaj.art-b5376c9e7dc64b6dbe9ae8204fec960b2023-04-18T13:49:14ZengIOP PublishingJPhys Materials2515-76392023-01-016202500310.1088/2515-7639/acc099New stable ultrawide bandgap As2O3 semiconductor materialsYusuf Zuntu Abdullahi0https://orcid.org/0000-0001-7730-1643Rabia Caglayan1Aybey Mogulkoc2Yesim Mogulkoc3Fatih Ersan4https://orcid.org/0000-0003-0049-105XDepartment of Physics, Aydin Adnan Menderes University , 09010 Aydin, Turkey; Department of Physics, Faculty of Science, Kaduna State University , P.M.B. 2339 Kaduna State, NigeriaDepartment of Physics, Faculty of Sciences, Ankara University , 06100 Tandogan, Ankara, TurkeyDepartment of Physics, Faculty of Sciences, Ankara University , 06100 Tandogan, Ankara, TurkeyDepartment of Physics Engineering, Faculty of Engineering, Ankara University , 06100 Tandogan, Ankara, TurkeyDepartment of Physics, Aydin Adnan Menderes University , 09010 Aydin, TurkeyUltrawide band gap materials have numerous potential applications in deep ultraviolet optoelectronics, as well as next-generation high-power and radio frequency electronics. Through the first-principles calculations based on density functional theory calculations, we demonstrate that the As _2 O _3 bulk and monolayer structures have excellent energetic, mechanical, and thermal stabilities. The bulk and monolayer of As _2 O _3 come in two distinct structures, namely st1-As _2 O _3 , and st2-As _2 O _3 . We show that the st1-As _2 O _3 and st2-As _2 O _3 monolayer and bilayer could be mechanically exfoliated from their bulk material and found that the cleavage energy values are significantly lower than those reported for similarly layered materials. By performing Perdew–Burke–Ernzerhof (PBE) and Heyd–Scuseria–Ernzerhof (HSE06) band structure calculations, we found that the bulk and monolayers of As _2 O _3 structures exhibit wide (PBE) and ultra-wide (HSE06) indirect band gaps. We further evaluate the As _2 O _3 layered thickness-dependent band gaps and found that band gap decreases uniformly as the number of st1-As _2 O _3 and st2-As _2 O _3 layers increases. Our findings demonstrate the potential of the As _2 O _3 structures for the future design of ultra-wide band gap semiconductor electronic devices.https://doi.org/10.1088/2515-7639/acc099ultrawide band gap semiconductordensity functional theoryelectronic structure |
| spellingShingle | Yusuf Zuntu Abdullahi Rabia Caglayan Aybey Mogulkoc Yesim Mogulkoc Fatih Ersan New stable ultrawide bandgap As2O3 semiconductor materials JPhys Materials ultrawide band gap semiconductor density functional theory electronic structure |
| title | New stable ultrawide bandgap As2O3 semiconductor materials |
| title_full | New stable ultrawide bandgap As2O3 semiconductor materials |
| title_fullStr | New stable ultrawide bandgap As2O3 semiconductor materials |
| title_full_unstemmed | New stable ultrawide bandgap As2O3 semiconductor materials |
| title_short | New stable ultrawide bandgap As2O3 semiconductor materials |
| title_sort | new stable ultrawide bandgap as2o3 semiconductor materials |
| topic | ultrawide band gap semiconductor density functional theory electronic structure |
| url | https://doi.org/10.1088/2515-7639/acc099 |
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