scholarly journals Density functional theory study on the boron and phosphorus doping of germanium quantum dots

RSC Advances ◽  
2017 ◽  
Vol 7 (80) ◽  
pp. 50935-50941
Author(s):  
Zhenyi Ni ◽  
Hui Jia ◽  
Xiaodong Pi ◽  
Deren Yang
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Theoretical Work ◽  
Semiconductor Quantum Dots ◽  
Density Functional Theory Study ◽  
Phosphorus Doping ◽  
Functional Theory ◽  
Experimental Findings ◽  
Germanium Quantum Dots

Doping is a crucial way of tuning the properties of semiconductor quantum dots (QDs). The current theoretical work explained the experimental findings on the doping of germanium (Ge) QDs and predicted the properties of doped Ge QDs.

Nitrogen Passivation of (0001) 4H-SiC Dangling Bonds

2008 ◽  
Vol 600-603 ◽  
pp. 469-472
Author(s):  
Gary Pennington ◽  
C.R. Ashman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Dangling Bonds ◽  
Functional Theory ◽  
Oxide Deposition ◽  
Experimental Findings

We report a density functional theory study of N and NO passivation of surface dangling bonds at the Si-face of (0001) 4H-SiC. Results agree with many key experimental findings in nitrogen processed devices including: observed interface N coverage and characteristic changes in Dit. Dangling bonds at the SiC surface are fully passivated by 1/3 ML N or NO coverage. Upon passivation the surface is found to incur negligible strain and no reconstruction. Allowing atomic O to interact with the 1/3 ML N or NO passivated surface, we find oxygen prefers to incorporate into SiO2 rather than adsorb to the surface. This indicates the possibility of oxide deposition onto nitrogen passivated (0001) 4H-SiC surfaces.

The optical and electronic properties of graphene quantum dots with oxygen-containing groups: a density functional theory study

2017 ◽  
Vol 5 (24) ◽  
pp. 5984-5993 ◽  
Author(s):  
Jianguang Feng ◽  
Hongzhou Dong ◽  
Liyan Yu ◽  
Lifeng Dong
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Graphene Quantum Dots ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Optical And Electronic Properties ◽  
Td Dft ◽  
Dependent Density

The effects of five types of oxygen-containing functional groups (–COOH, –COC–, –OH, –CHO, and –OCH3) on graphene quantum dots (GQDs) are investigated using time-dependent density functional theory (TD-DFT).

The mechanism of 2,4,6-trinitrotoluene detection with amino acid-capped quantum dots: a density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (60) ◽  
pp. 48406-48412 ◽  
Author(s):  
Zhaoyang Lou ◽  
Yingqi Cui ◽  
Mingli Yang ◽  
Jun Chen
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Amino Acid ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Both a Meisenheimer complex and deprotonated TNT are formed when TNT meets amino acid-capped quantum dots.

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