First-principles calculation of geometric, electronic structures and optical properties of Lindqvist-type polyoxometalates functionalized carbon nitride

2018 ◽  
Vol 148 ◽  
pp. 260-265 ◽  
Author(s):  
Qi Wang ◽  
Cai Xia Wu ◽  
Li Kai Yan ◽  
Zhong Min Su
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Carbon Nitride ◽  
First Principles Calculation

Electronic and optical properties of hydrogen-terminated biphenylene nanoribbon：a first-principles study

2021 ◽  
Author(s):  
Hong Shen ◽  
Riyi Yang ◽  
Kun Xie ◽  
Zhiyuan Yu ◽  
Yuxiang Zheng ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation ◽  
Electronic And Optical Properties ◽  
First Principles Study

The electronic structures and optical properties of novel 2D biphenylene and hydrogen-terminated nanoribbons of different widths which are cut from a layer of biphenylene were explored by first-principles calculation. The...

First-principles calculation of electronic structures and optical properties of wurtzite InxAl1−xN alloys

2008 ◽  
Vol 403 (10-11) ◽  
pp. 1666-1672 ◽  
Author(s):  
Q.Y. Chen ◽  
M. Xu ◽  
H.P. Zhou ◽  
M.Y. Duan ◽  
W.J. Zhu ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation

scholarly journals First principles calculation of electronic structures and optical properties for -CuX(X = Cl, Br, I)

2012 ◽  
Vol 61 (3) ◽  
pp. 036105
Author(s):  
Deng Jiao-Jiao ◽  
Liu Bo ◽  
Gu Mu ◽  
Liu Xiao-Lin ◽  
Huang Shi-Ming ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation

First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2

2011 ◽  
Vol 213 ◽  
pp. 483-486
Author(s):  
Fang Gui ◽  
Shi Yun Zhou ◽  
Wan Jun Yan ◽  
Chun Hong Zhang ◽  
Xiao Tian Guo ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Function Theory ◽  
Density Function Theory ◽  
First Principles Calculation ◽  
First Principle ◽  
Substitutional Doping ◽  
Pseudo Potential ◽  
Mn Concentrations

The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.

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