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The influence of edge structure on the optoelectronic properties of Si2BN quantum dot
Veer Narmad South Gujarat Univ, Dept Phys, Surat 395007, India..
Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden..
SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, India..
Veer Narmad South Gujarat Univ, Dept Phys, Surat 395007, India..
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2019 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 126, no 23, article id 233104Article in journal (Refereed) Published
Abstract [en]

In recent work, we have investigated the electronic and optical properties of pristine and functionalized Si2BN quantum dots (QDs) using first-principles calculations. Due to the edge functionalization, Si2BN QDs have binding energies of -0.96 eV and -2.08 eV per hydrogen atom for the adsorption of single and double hydrogen atoms, respectively. These results reveal the stability and the bonding nature of hydrogen at the edges of Si2BN QD. In particular, the charge transfer between hydrogen and other atoms is explicitly increased. The electronic band structure of pristine Si2BN QD shows a metallic behavior with a finite number of electronic states in the density of states at the Fermi level. The frequency-dependent optical properties, such as refractive index, extinction coefficient, absorption coefficient, electron energy loss spectra, and reflectivity, are computed for both the parallel and perpendicular components of electric field polarization. The higher absorption was found in the infrared regime. The present study shows that the functionalization of Si2BN QD by two hydrogen atoms is energetically stable. It offers a promising application of Si2BN QD, which can be used in optical nanodevices such as photodetectors and biomedical imagination.

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2019. Vol. 126, no 23, article id 233104
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Theoretical Chemistry Other Physics Topics
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URN: urn:nbn:se:kth:diva-266524DOI: 10.1063/1.5131149ISI: 000504095600005Scopus ID: 2-s2.0-85077114199OAI: oai:DiVA.org:kth-266524DiVA, id: diva2:1391681
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QC 20200205

Available from: 2020-02-05 Created: 2020-02-05 Last updated: 2020-02-05Bibliographically approved

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