scholarly journals Stable sandwich structures of two-dimensional iron borides FeBxalloy: a first-principles calculation

RSC Advances ◽  
2017 ◽  
Vol 7 (48) ◽  
pp. 30320-30326 ◽  
Author(s):  
Shao-Gang Xu ◽  
Yu-Jun Zhao ◽  
Xiao-Bao Yang ◽  
Hu Xu
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Sandwich Structures ◽  
Wide Band ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Wide Band Gap ◽  
Electronic And Optical Properties ◽  
Wide Band Gap Semiconductors

Multilayer iron borides FeBx(x= 4, 6, 8, 10) are wide-band-gap semiconductors; the electronic and optical properties of these semiconductors may be modulated by biaxial strains.

scholarly journals Solid solubility of rare earth elements (Nd, Eu, Tb) in In2−xSnxO3 – effect on electrical conductivity and optical properties

2014 ◽  
Vol 43 (25) ◽  
pp. 9620-9632 ◽  
Author(s):  
T. O. L. Sunde ◽  
M. Lindgren ◽  
T. O. Mason ◽  
M.-A. Einarsrud ◽  
T. Grande
Keyword(s):  
Electrical Conductivity ◽  
Optical Properties ◽  
Rare Earth ◽  
Rare Earth Elements ◽  
Band Gap ◽  
Solid Solubility ◽  
Wide Band ◽  
Wide Band Gap ◽  
Recent Interest ◽  
Wide Band Gap Semiconductors

Wide band-gap semiconductors doped with luminescent rare earth elements (REEs) have attracted recent interest due to their unique optical properties.

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.

Ab initio calculations of electronic and optical properties in O-doped LiF crystal

Open Physics ◽  
2008 ◽  
Vol 6 (2) ◽  
Author(s):  
Meili Guo ◽  
Xiaodong Zhang ◽  
Hongen Gu ◽  
Na Wang
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Band Gap ◽  
Optical Constants ◽  
Wide Band ◽  
Low Energy ◽  
Experimental Result ◽  
First Principle ◽  
Wide Band Gap ◽  
Electronic And Optical Properties

AbstractWe present a first-principle study of electronic and optical properties in pure LiF and O-doped LiF crystals. The pure LiF crystal exhibits a wide band gap while the O-doped LiF crystal shows the less band gap due to the contribution of O 2p. Some optical constants, such as dielectric functions, reflectivity and the refractive index, have been performed. The calculated reflectivity and refractive index from the pure LiF crystal agree with the experimental and recently calculated results in the low-energy range. Meanwhile, the optical properties have also been predicted from the O-doped LiF crystal. The absorption band in 200 nm has been observed, which is relatively close to the experimental result.

scholarly journals Atomically thin mononitrides SiN and GeN: New two-dimensional wide band gap semiconductors

2018 ◽  
Vol 122 (4) ◽  
pp. 47002 ◽  
Author(s):  
Yan Qian ◽  
Zhengwei Du ◽  
Renzhu Zhu ◽  
Haiping Wu ◽  
Erjun Kan ◽  
...  
Keyword(s):  
Band Gap ◽  
Wide Band ◽  
Two Dimensional ◽  
Wide Band Gap ◽  
Wide Band Gap Semiconductors

Optical Properties of Organic Wide Band-Gap Semiconductors under High Pressure

2001 ◽  
pp. 127-142 ◽  
Author(s):  
S. Guha ◽  
W. Graupner ◽  
S. Yang ◽  
M. Chandrasekhar ◽  
H. R. Chandrasekhar
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Band Gap ◽  
Wide Band ◽  
Wide Band Gap ◽  
Wide Band Gap Semiconductors

First-principles calculation of the electronic and optical properties of a new two-dimensional carbon allotrope: tetra-penta-octagonal graphene

2019 ◽  
Vol 21 (44) ◽  
pp. 24758-24767 ◽  
Author(s):  
Debaprem Bhattacharya ◽  
Debnarayan Jana
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Carbon Allotrope ◽  
Electronic And Optical Properties

A novel sp2 hybridized planar 2D carbon allotrope consisting of tetra, penta and octagonal (TPO) rings is proposed in this work.

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