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Structural, electronic and conductive properties of single wall MgGeN2 nanotube: A first principles investigation
Southwest Jiaotong Univ, Peoples R China.
Southwest Jiaotong Univ, Peoples R China.
Southwest Jiaotong Univ, Peoples R China.
Southwest Jiaotong Univ, Peoples R China.
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2024 (English)In: Materials letters (General ed.), ISSN 0167-577X, E-ISSN 1873-4979, Vol. 377, article id 137421Article in journal (Refereed) Published
Abstract [en]

MgGeN2 is a type II-IV-V-2 semiconductor with a wide band gap which have previously been studied in bulk, monolayer, and multilayer form. We have investigated single wall MgGeN2 nanotubes in different orientations and diameters by ab initio calculations. It was found that the band gap is strongly dependent on the type and diameter of the tubes, ranging from 2.1 to 2.6 eV. Moreover, the migration of electrons is favored instead of holes. The obtained results also suggest that the radius- and orientation-dependent single wall MgGeN2 nano tubes are promising for optoelectronics and photocatalysis.

Place, publisher, year, edition, pages
ELSEVIER , 2024. Vol. 377, article id 137421
Keywords [en]
Ternary nitrides; Nanotube; Semiconductors; Functional; Electronic structure; Simulation and modelling
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-208424DOI: 10.1016/j.matlet.2024.137421ISI: 001327065400001OAI: oai:DiVA.org:liu-208424DiVA, id: diva2:1905453
Note

Funding Agencies|Sichuan Science and Technology Program [2022YFH0089]

Available from: 2024-10-14 Created: 2024-10-14 Last updated: 2024-10-14

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Ekholm, Marcus
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