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Theoretical predict...
Theoretical prediction of a novel aluminum nitride nanostructure : Atomistic exposure
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- Nie, Xi (author)
- Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Shenzhen, Peoples R China;Shandong Univ, Shenzhen Inst, Shenzhen, Peoples R China
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- Qian, Zhao (author)
- Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Shenzhen, Peoples R China;Shandong Univ, Shenzhen Inst, Shenzhen, Peoples R China
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- Li, Hu (author)
- Univ Manchester, Sch Elect & Elect Engn, Manchester, Lancs, England
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- Ahuja, Rajeev, 1965- (author)
- Uppsala universitet,Materialteori,Condensed Matter Theory Group
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- Liu, Xiangfa (author)
- Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Shenzhen, Peoples R China;Shandong Univ, Shenzhen Inst, Shenzhen, Peoples R China
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(creator_code:org_t)
- ELSEVIER SCI LTD, 2019
- 2019
- English.
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In: Ceramics International. - : ELSEVIER SCI LTD. - 0272-8842 .- 1873-3956. ; 45:17, s. 23690-23693
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- Aluminum nitride has significant prospect as a kind of ceramic material in applications such as semiconductors, sensors and other electronic devices. In this work, a novel AlN nanostructure is reported in terms of the optimized atomic structure, energetics, phonon dispersions and electronic structures employing the state-of-the-art Density functional theory (DFT). The interesting propeller-shaped AlN nanowire structure is determined with its detailed bond lengths and bond angles identified. In this structure, the orbital hybridization of Al and N atoms with coordination number of three is sp2, and hybridization of Al and N atoms with coordination number of four and five are sp3 and sp3d, respectively. The binding energy and work function of the novel AlN nanostructure are -4.855 eV and -5.326 eV, respectively. The charge distribution inside the novel structure has also been explored through the differential charge density and the Bader charge analysis. The nanostructure has a band gap of 2.5 eV with its deep electronic structure revealed. This theoretical study proposes a new type of AlN nanowire and will make guidance for experimentalists to design novel III-V group ceramic nanostructures for semiconductor or other functional applications.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- AlN nanostructure
- Low-dimensional ceramics
- Electronic structure
- Density functional theory
Publication and Content Type
- ref (subject category)
- art (subject category)
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