Near-infrared luminescent cubic silicon carbide nanocrystals for in vivo biomarker applications: an ab initio study

Nanoscale ◽  
2012 ◽  
Vol 4 (24) ◽  
pp. 7720 ◽  
Author(s):  
Bálint Somogyi ◽  
Viktor Zólyomi ◽  
Adam Gali
Keyword(s):  
Silicon Carbide ◽  
Ab Initio ◽  
Near Infrared ◽  
Ab Initio Study ◽  
Cubic Silicon Carbide

Investigation of Mo Defects in 4H-SiC by Means of Density Functional Theory

2016 ◽  
Vol 858 ◽  
pp. 261-264 ◽  
Author(s):  
András Csóré ◽  
Andreas Gällström ◽  
Erik Janzén ◽  
Ádám Gali
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Near Infrared ◽  
Functional Theory ◽  
Suitable Candidate ◽  
Microscopic Models

We investigated Molybdenum (Mo) defects in 4H silicon carbide (SiC). This system can be suitable candidate for in vivo biomarker applications since it shows photoluminescence (PL) in the near-infrared (NIR) region. In order to reveal the origin of this Mo-related PL center we carried out ab initio density functional theory (DFT) calculations on two microscopic models.

Ab initio study on hydrogen interaction with calcium decorated silicon carbide nanotube

2017 ◽  
Vol 42 (16) ◽  
pp. 11452-11460 ◽  
Author(s):  
Jessiel Siaron Gueriba ◽  
Allan Abraham Bustria Padama ◽  
Al Rey Villagracia ◽  
Melanie David ◽  
Nelson Arboleda ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Silicon Carbide Nanotube ◽  
Hydrogen Interaction

scholarly journals Single nickel-related defects in molecular-sized nanodiamonds for multicolor bioimaging: an ab initio study

Nanoscale ◽  
2014 ◽  
Vol 6 (20) ◽  
pp. 12018-12025 ◽  
Author(s):  
Gergő Thiering ◽  
Elisa Londero ◽  
Adam Gali
Keyword(s):  
Ab Initio ◽  
Color Centers ◽  
Ab Initio Study ◽  
Multicolor Fluorescence

Multicolor fluorescence from single nickel-related color centers for in vivo bioimaging using nanodiamonds.

A Spectroscopic and ab Initio Study of the Formation of Graphite and Carbon Nanotubes from Thermal Decomposition of Silicon Carbide

Nano Letters ◽  
2008 ◽  
Vol 8 (12) ◽  
pp. 4335-4341 ◽  
Author(s):  
Giacomo Levita ◽  
Luca Petaccia ◽  
Alessio Comisso ◽  
Silvano Lizzit ◽  
Rosanna Larciprete ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Thermal Decomposition ◽  
Silicon Carbide ◽  
Ab Initio ◽  
Ab Initio Study

Ab Initio atomic simulations of antisite pair recovery in cubic silicon carbide

2007 ◽  
Vol 90 (22) ◽  
pp. 221915 ◽  
Author(s):  
F. Gao ◽  
J. Du ◽  
E. J. Bylaska ◽  
M. Posselt ◽  
W. J. Weber
Keyword(s):  
Silicon Carbide ◽  
Ab Initio ◽  
Atomic Simulations ◽  
Cubic Silicon Carbide

Introducing Color Centers to Silicon Carbide Nanocrystals for In Vivo Biomarker Applications: A First Principles Study

2013 ◽  
Vol 740-742 ◽  
pp. 641-644
Author(s):  
Bálint Somogyi ◽  
Viktor Zólyomi ◽  
Adam Gali
Keyword(s):  
Silicon Carbide ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Near Infrared ◽  
Living Cells ◽  
Time Dependent ◽  
Color Centers ◽  
Dependent Density

Molecule-sized fluorescent emitters are much sought-after to probe biomolecules in living cells. We demonstrate here by time-dependent density functional calculations that the experimentally achievable 1-2 nm sized silicon carbide nanocrystals can emit light in the nearinfrared region after introducing appropriate color centers in them. These near-infrared luminescent silicon carbide nanocrystals may act as ideal fluorophores for in vivo bioimaging.

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