First-Principles Prediction of New 2D <i>p</i>-SiPN: A Wide Bandgap Semiconductor
Pentagonal two-dimensional ternary sheets are an emerging class of materials because of their novel characteristic and wide range of applications. In this work, we use first-principles density functional theory (DFT) calculations to identify a new pentagonal SiPN, <i>p</i>-SiPN, which is...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-11-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/22/4068 |
| _version_ | 1797464337869176832 |
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| author | Shambhu Bhandari Sharma Issam Qattan Santosh KC Sufian Abedrabbo |
| author_facet | Shambhu Bhandari Sharma Issam Qattan Santosh KC Sufian Abedrabbo |
| author_sort | Shambhu Bhandari Sharma |
| collection | DOAJ |
| description | Pentagonal two-dimensional ternary sheets are an emerging class of materials because of their novel characteristic and wide range of applications. In this work, we use first-principles density functional theory (DFT) calculations to identify a new pentagonal SiPN, <i>p</i>-SiPN, which is geometrically, thermodynamically, dynamically, and mechanically stable, and has promising experimental potential. The new <i>p</i>-SiPN shows an indirect bandgap semiconducting behavior that is highly tunable with applied equ-biaxial strain. It is mechanically isotropic, along the x-y in-plane direction, and is a soft material possessing high elasticity and ultimate strain. In addition, its exceptional anisotropic optical response with strong UV light absorbance, and small reflectivity and electron energy loss make it a potential material for optoelectronics and nanomechanics. |
| first_indexed | 2024-03-09T18:05:44Z |
| format | Article |
| id | doaj.art-1c2a580d2d9a49da9e37c794295c1209 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T18:05:44Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-1c2a580d2d9a49da9e37c794295c12092023-11-24T09:29:09ZengMDPI AGNanomaterials2079-49912022-11-011222406810.3390/nano12224068First-Principles Prediction of New 2D <i>p</i>-SiPN: A Wide Bandgap SemiconductorShambhu Bhandari Sharma0Issam Qattan1Santosh KC2Sufian Abedrabbo3Department of Physics, Khalifa University of Science and Technology, Abu Dhabi P.O. Box 127788, United Arab EmiratesDepartment of Physics, Khalifa University of Science and Technology, Abu Dhabi P.O. Box 127788, United Arab EmiratesChemical and Materials Engineering, San Jose State University, San Jose, CA 95112, USADepartment of Physics, Khalifa University of Science and Technology, Abu Dhabi P.O. Box 127788, United Arab EmiratesPentagonal two-dimensional ternary sheets are an emerging class of materials because of their novel characteristic and wide range of applications. In this work, we use first-principles density functional theory (DFT) calculations to identify a new pentagonal SiPN, <i>p</i>-SiPN, which is geometrically, thermodynamically, dynamically, and mechanically stable, and has promising experimental potential. The new <i>p</i>-SiPN shows an indirect bandgap semiconducting behavior that is highly tunable with applied equ-biaxial strain. It is mechanically isotropic, along the x-y in-plane direction, and is a soft material possessing high elasticity and ultimate strain. In addition, its exceptional anisotropic optical response with strong UV light absorbance, and small reflectivity and electron energy loss make it a potential material for optoelectronics and nanomechanics.https://www.mdpi.com/2079-4991/12/22/4068ab-initiodensity functional theorystrain modulationelastic propertieselectronic propertiesoptical properties |
| spellingShingle | Shambhu Bhandari Sharma Issam Qattan Santosh KC Sufian Abedrabbo First-Principles Prediction of New 2D <i>p</i>-SiPN: A Wide Bandgap Semiconductor Nanomaterials ab-initio density functional theory strain modulation elastic properties electronic properties optical properties |
| title | First-Principles Prediction of New 2D <i>p</i>-SiPN: A Wide Bandgap Semiconductor |
| title_full | First-Principles Prediction of New 2D <i>p</i>-SiPN: A Wide Bandgap Semiconductor |
| title_fullStr | First-Principles Prediction of New 2D <i>p</i>-SiPN: A Wide Bandgap Semiconductor |
| title_full_unstemmed | First-Principles Prediction of New 2D <i>p</i>-SiPN: A Wide Bandgap Semiconductor |
| title_short | First-Principles Prediction of New 2D <i>p</i>-SiPN: A Wide Bandgap Semiconductor |
| title_sort | first principles prediction of new 2d i p i sipn a wide bandgap semiconductor |
| topic | ab-initio density functional theory strain modulation elastic properties electronic properties optical properties |
| url | https://www.mdpi.com/2079-4991/12/22/4068 |
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