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Achieving ultrahigh carrier mobilities and opening the band gap in two-dimensional Si2BN
Govt Coll Engn & Technol, Dept Phys, Bikaner 334004, Rajasthan, India;SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, India.
St Xaviers Coll, Dept Phys, Computat Mat & Nanosci Grp, Ahmadabad 380009, Gujarat, India.ORCID iD: 0000-0002-3060-2104
SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, India.
Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia;Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia.
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2018 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 33, p. 21716-21723Article in journal (Refereed) Published
Abstract [en]

Recently, a two-dimensional (2D) Si2BN monolayer material made of silicon, boron and nitrogen, was theoretically predicated and has attracted interest in the scientific community. Due to its 2D planar nature with high formation energy, Si2BN monolayers can be flexible and strong like graphene and also exhibit captivating properties like those of other 2D materials. Motivated by this fascinating graphene-like monolayer of Si2BN, we have investigated its structural and electronic properties based on first-principles calculations. The electronic band structure of pure Si2BN shows metallic behaviour. We have discovered that the band gap of Si2BN monolayer can be tuned to 102 meV by applying external electric fields and mechanical strain. The band gap opening occurs at 5% strain, where the bond angles between the nearest neighbours become nearly equal. The band gap opening occurs at a small external electric field of 0.4 V angstrom(-1). More interestingly, at room temperature, the electron mobility of Si2BN is 4.73 x 10(5) cm(2) V-1 s(-1), which is much larger than that of graphene, while the hole mobility is 1.11 x 10(5) cm(2) V-1 s(-1), slightly smaller than the electron mobility. The ultrahigh carrier mobility of Si2BN may lead to many novel applications in high-performance electronic and optoelectronic devices. These theoretical results suggest that the Si2BN monolayer exhibits multiple effects that may significantly enhance the performance of Si2BN based electronic devices.

Place, publisher, year, edition, pages
2018. Vol. 20, no 33, p. 21716-21723
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Condensed Matter Physics
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URN: urn:nbn:se:uu:diva-366153DOI: 10.1039/c8cp03617aISI: 000443280900050PubMedID: 30102304OAI: oai:DiVA.org:uu-366153DiVA, id: diva2:1264416
Available from: 2018-11-20 Created: 2018-11-20 Last updated: 2018-11-20Bibliographically approved

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Ahuja, Rajeev

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