Electronic, Magnetic, and Optical Properties of Metal Adsorbed g-ZnO Systems
2D ZnO is one of the most attractive materials for potential applications in photocatalysis, gas and light detection, ultraviolet light-emitting diodes, resistive memory, and pressure-sensitive devices. The electronic structures, magnetic properties, and optical properties of M (Li, Na, Mg, Ca, or G...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2022-06-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2022.943902/full |
| _version_ | 1811238007648288768 |
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| author | Yang Shen Zhihao Yuan Zhen Cui Deming Ma Kunqi Yang Yanbo Dong Fangping Wang Ai Du Enling Li |
| author_facet | Yang Shen Zhihao Yuan Zhen Cui Deming Ma Kunqi Yang Yanbo Dong Fangping Wang Ai Du Enling Li |
| author_sort | Yang Shen |
| collection | DOAJ |
| description | 2D ZnO is one of the most attractive materials for potential applications in photocatalysis, gas and light detection, ultraviolet light-emitting diodes, resistive memory, and pressure-sensitive devices. The electronic structures, magnetic properties, and optical properties of M (Li, Na, Mg, Ca, or Ga) and TM (Cr, Co, Cu, Ag, or Au) adsorbed g-ZnO were investigated with density functional theory (DFT). It is found that the band structure, charge density difference, electron spin density, work function, and absorption spectrum of g-ZnO can be tuned by adsorbing M or TM atoms. More specifically, the specific charge transfer occurs between g-ZnO and adsorbed atom, indicating the formation of a covalent bond. The work functions of M adsorbed g-ZnO systems are obviously smaller than that of intrinsic g-ZnO, implying great potential in high-efficiency field emission devices. The Li, Na, Mg, Ca, Ga, Ag, or Au adsorbed g-ZnO systems, the Cr adsorbed g-ZnO system, and the Co or Cu adsorbed g-ZnO systems exhibit non-magnetic semiconductor proprieties, magnetic semiconductor proprieties, and magnetic metal proprieties, respectively. In addition, the magnetic moments of Cr, Co, or Cu adsorbed g-ZnO systems are 4 μB, 3 μB, or 1 μB, respectively, which are mainly derived from adsorbed atoms, suggesting potential applications in nano-scale spintronics devices. Compared with the TM absorbed g-ZnO systems, the M adsorbed g-ZnO systems have more obvious absorption peaks for visible light, particularly for Mg or Ca adsorbed g-ZnO systems. Their absorption peaks appear in the near-infrared region, suggesting great potential in solar photocatalysis. Our work contributes to the design and fabrication of high-efficiency field emission devices, nano-scale spintronics devices, and visible-light responsive photocatalytic materials. |
| first_indexed | 2024-04-12T12:34:21Z |
| format | Article |
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| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-04-12T12:34:21Z |
| publishDate | 2022-06-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-925f8128cfc24ca1b4aa4511240c7fbc2022-12-22T03:32:56ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462022-06-011010.3389/fchem.2022.943902943902Electronic, Magnetic, and Optical Properties of Metal Adsorbed g-ZnO SystemsYang Shen0Zhihao Yuan1Zhen Cui2Deming Ma3Kunqi Yang4Yanbo Dong5Fangping Wang6Ai Du7Enling Li8School of Science, Xi’an University of Technology, Xi’an, ChinaSchool of Science, Xi’an University of Technology, Xi’an, ChinaSchool of Automation and Information Engineering, Xi’an University of Technology, Xi’an, ChinaSchool of Science, Xi’an University of Technology, Xi’an, ChinaSchool of Science, Xi’an University of Technology, Xi’an, ChinaSchool of Science, Xi’an University of Technology, Xi’an, ChinaSchool of Science, Xi’an University of Technology, Xi’an, ChinaShanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, School of Physics Science and Engineering, Tongji University, Shanghai, ChinaSchool of Science, Xi’an University of Technology, Xi’an, China2D ZnO is one of the most attractive materials for potential applications in photocatalysis, gas and light detection, ultraviolet light-emitting diodes, resistive memory, and pressure-sensitive devices. The electronic structures, magnetic properties, and optical properties of M (Li, Na, Mg, Ca, or Ga) and TM (Cr, Co, Cu, Ag, or Au) adsorbed g-ZnO were investigated with density functional theory (DFT). It is found that the band structure, charge density difference, electron spin density, work function, and absorption spectrum of g-ZnO can be tuned by adsorbing M or TM atoms. More specifically, the specific charge transfer occurs between g-ZnO and adsorbed atom, indicating the formation of a covalent bond. The work functions of M adsorbed g-ZnO systems are obviously smaller than that of intrinsic g-ZnO, implying great potential in high-efficiency field emission devices. The Li, Na, Mg, Ca, Ga, Ag, or Au adsorbed g-ZnO systems, the Cr adsorbed g-ZnO system, and the Co or Cu adsorbed g-ZnO systems exhibit non-magnetic semiconductor proprieties, magnetic semiconductor proprieties, and magnetic metal proprieties, respectively. In addition, the magnetic moments of Cr, Co, or Cu adsorbed g-ZnO systems are 4 μB, 3 μB, or 1 μB, respectively, which are mainly derived from adsorbed atoms, suggesting potential applications in nano-scale spintronics devices. Compared with the TM absorbed g-ZnO systems, the M adsorbed g-ZnO systems have more obvious absorption peaks for visible light, particularly for Mg or Ca adsorbed g-ZnO systems. Their absorption peaks appear in the near-infrared region, suggesting great potential in solar photocatalysis. Our work contributes to the design and fabrication of high-efficiency field emission devices, nano-scale spintronics devices, and visible-light responsive photocatalytic materials.https://www.frontiersin.org/articles/10.3389/fchem.2022.943902/fullg-ZnOmagnetismmain group metaltransition metalfirst-principles |
| spellingShingle | Yang Shen Zhihao Yuan Zhen Cui Deming Ma Kunqi Yang Yanbo Dong Fangping Wang Ai Du Enling Li Electronic, Magnetic, and Optical Properties of Metal Adsorbed g-ZnO Systems Frontiers in Chemistry g-ZnO magnetism main group metal transition metal first-principles |
| title | Electronic, Magnetic, and Optical Properties of Metal Adsorbed g-ZnO Systems |
| title_full | Electronic, Magnetic, and Optical Properties of Metal Adsorbed g-ZnO Systems |
| title_fullStr | Electronic, Magnetic, and Optical Properties of Metal Adsorbed g-ZnO Systems |
| title_full_unstemmed | Electronic, Magnetic, and Optical Properties of Metal Adsorbed g-ZnO Systems |
| title_short | Electronic, Magnetic, and Optical Properties of Metal Adsorbed g-ZnO Systems |
| title_sort | electronic magnetic and optical properties of metal adsorbed g zno systems |
| topic | g-ZnO magnetism main group metal transition metal first-principles |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2022.943902/full |
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