Structural, electronic and optical properties of A2SnBr6 (A = K, Cs, and Rb) for photovoltaic applications: First-principles calculation

2021 ◽  
Vol 26 ◽  
pp. e00520
Author(s):  
M.A. Kinani ◽  
R. Chami ◽  
A. Lekdadri ◽  
A. ElRharib ◽  
Y. Mir ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Electronic And Optical Properties ◽  
Photovoltaic Applications

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 Investigation on the Structural, Electronic and Optical Properties of Amorphous Silica Glass

2017 ◽  
Vol 268 ◽  
pp. 92-96
Author(s):  
R.M. Nor ◽  
S.N.M. Halim ◽  
Mohamad Fariz Mohamad Taib ◽  
M. Kamil Abd-Rahman
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Electronic Properties ◽  
Amorphous Silica ◽  
First Principles ◽  
Glass Structure ◽  
Small Sample ◽  
First Principles Calculation ◽  
Electronic And Optical Properties ◽  
Amorphous Quartz

The structural, electronic, and optical properties of an amorphous SiO2 (a-SiO2) model is investigated by using first-principles calculation. Most research works used beta-cristobalite glass structure as a reference to amorphous silica structure. However, only the electronic properties were been presented without any link towards the optical properties. Here, we demonstrate simultaneous electronic and optical properties, which closely matched to a-SiO2 properties by generating small sample of amorphous quartz glass. Using the Rietveld refinement, amorphous silica structure was generated and optimized using density functional theory in CASTEP computer code. A thorough analysis of the amorphous quartz structure obtained from different thermal treatment was carried out. The structure of amorphous silica was validated with previous theoretical and experimental works. It is shown that small sample of amorphous silica have similar structural, electronic and optical properties with a larger sample. The calculated optical and electronic properties from the a-SiO2 glass match closely to previous theoretical and experimental data from others. The a-SiO2 band gap of 5.853 eV is found to be smaller than the experimental value of ~9 eV. This is due to the underestimation and assumption made in DFT. However, the band gap value is in good agreement with the other theoretical works. Apart from the absorption edge at around 6.5 eV, the refractive index is 1.5 at 0eV. Therefore, this atomic structure can served as a reference model for future research works on amorphous structures.

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