Stability, Electronic Structure, and Optical Property of Surface Passivated Silicon Nanowires: Density Functional Calculation

2009 ◽  
Vol 9 (3) ◽  
pp. 1754-1759 ◽  
Author(s):  
Renyu Chen ◽  
Lu Wang ◽  
Lin Lai ◽  
Jing Lu ◽  
Guangfu Luo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Optical Property ◽  
Silicon Nanowires ◽  
Density Functional ◽  
Density Functional Calculation ◽  
Passivated Silicon

First-principle study of the electronic structure and optical property of Nb-doped anatase TiO2

2014 ◽  
Vol 28 (17) ◽  
pp. 1450091
Author(s):  
Q. Y. Hou ◽  
Q. L. Liu ◽  
C. W. Zhao ◽  
Y. Zhang
Keyword(s):  
Electronic Structure ◽  
Optical Property ◽  
Band Gap ◽  
Absorption Edge ◽  
Short Wavelength ◽  
Density Functional ◽  
Functional Theory ◽  
Long Wavelength ◽  
The Density Functional Theory ◽  
The Stability

The absorption edge shifted to long wavelength direction and short wavelength direction of two opposite experimental conclusions have been reported, when the band-gap and absorption spectra of Nb -doped anatase TiO 2 were studied. In order to solve this contradiction, the electronic structure and the optical property of Nb heavy doped anatase TiO 2 have been studied by the first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory with +U method modification. The calculated results indicate that the higher the Nb -doping is, the higher the total energy is, the worse the stability is, the higher the formation energy is, the more difficult the doping is, the wider the optical band-gap is, the more obvious the absorption edge shifting to short wavelength direction is, the lower the absorptivity and the reflectivity is, which is in agreement with the experimental results. The reasonable interpretation of the contradiction has been reported in this paper, too.

Electronic Structure and Optical Property of Phosphorus Doped Semiconducting Graphene Nanoribbons

2013 ◽  
Vol 328 ◽  
pp. 813-816
Author(s):  
A Qing Chen
Keyword(s):  
Electronic Structure ◽  
Optical Property ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Functional Theory ◽  
Conduction Bands ◽  
The Density Functional Theory ◽  
Armchair Graphene Nanoribbons ◽  
P Type ◽  
Phosphorus Doped

The electronic structure and optical property of phosphorus doped semiconducting graphene nanoribbons were calculated by using the density functional theory. Energy band structure and optical spectra were considered to show the special electronic structure of phosphorus doped semiconducting graphene nanoribbons. Our results showed that the Fermi energy of phosphorus doped semiconducting graphene nanoribbons entered in the conduction bands, and that the optical coefficient depend on the width of armchair graphene nanoribbons. It is concluded that the phosphorus doped semiconducting graphene nanoribbons behave p type semiconducting. Therefore, our results have a great significance in developing nanomaterial for fabricating the nanophotovoltaic devices.

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