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Quasi-2D silicon structures based on ultrathin Me2Si (Me = Mg, Ca, Sr, Ba) films
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2018 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 670, p. 51-57Article in journal (Refereed) Published
Abstract [en]

By means of ab initio calculations with hybrid functionals we show a possibility for quasi-2D silicon structures originated from semiconducting Mg2Si, Ca2Si, Sr2Si and Ba2Si silicides to exist. Such a 2D structure is similar to the one of transition metal chalcogenides where silicon atoms form a layer in between of metal atoms aligned in surface layers. These metal surface atoms act as pseudo passivation species stabilizing crystal structure and providing semiconducting properties. Considered 2D Mg2Si, Ca2Si, Sr2Si and Ba2Si have band gaps of 1.14 eV, 0.69 eV, 0.33 eV and 0.19 eV, respectively, while the former one is also characterized by a direct transition with appreciable oscillator strength. Electronic states of the surface atoms are found to suppress an influence of the quantum confinement on the band gaps. Additionally, we report Sr2Si bulk in the cubic structure to have a direct band gap of 0.85 eV as well as sizable oscillator strength of the first direct transition. 

Place, publisher, year, edition, pages
Elsevier B.V. , 2018. Vol. 670, p. 51-57
Keywords [en]
2D materials, Band structure, Semiconducting silicides, Structural optimization, Surface passivation, Atoms, Barium compounds, Calcium compounds, Calculations, Crystal structure, Electronic states, Energy gap, Inorganic compounds, Magnesium compounds, Passivation, Quantum theory, Semiconducting silicon, Silicides, Silicon, Silicon compounds, Transition metals, Ultrathin films, Ab initio calculations, Hybrid functionals, Metal surface atoms, Oscillator strengths, Semi-conducting property, Silicon structures, Transition metal chalcogenides, Crystal atomic structure
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Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-223114DOI: 10.1016/j.susc.2017.12.017Scopus ID: 2-s2.0-85039849954OAI: oai:DiVA.org:kth-223114DiVA, id: diva2:1186017
Note

Export Date: 13 February 2018; Article; CODEN: SUSCA; Correspondence Address: Migas, D.B.; Belarusian State University of Informatics and Radioelectronics, P. Browki 6, Belarus; email: migas@bsuir.by. QC 20180227

Available from: 2018-02-27 Created: 2018-02-27 Last updated: 2018-02-27Bibliographically approved

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