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The influence of ed...
The influence of edge structure on the optoelectronic properties of Si2BN quantum dot
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- Mahida, H. R. (författare)
- Veer Narmad South Gujarat Univ, Dept Phys, Surat 395007, India.
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- Singh, Deobrat (författare)
- Uppsala universitet,Materialteori
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- Sonvane, Yogesh (författare)
- SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, India.
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- Thakor, P. B. (författare)
- Veer Narmad South Gujarat Univ, Dept Phys, Surat 395007, India.
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- Ahuja, Rajeev, 1965- (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori,Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden
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- Gupta, Sanjeev K. (författare)
- KTH,Tillämpad materialfysik,Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden
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Veer Narmad South Gujarat Univ, Dept Phys, Surat 395007, India Materialteori (creator_code:org_t)
- AMER INST PHYSICS, 2019
- 2019
- Engelska.
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Ingår i: Journal of Applied Physics. - : AMER INST PHYSICS. - 0021-8979 .- 1089-7550. ; 126:23
- Relaterad länk:
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
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