Novel electronic structures and enhanced optical properties of boron phosphide/blue phosphorene and F4TCNQ/blue phosphorene heterostructures: a DFT + NEGF study

2018 ◽  
Vol 20 (45) ◽  
pp. 28777-28785 ◽  
Author(s):  
Leqian Du ◽  
Kai Zheng ◽  
Heping Cui ◽  
Yunhao Wang ◽  
Luqi Tao ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structures ◽  
Hexagonal Crystal ◽  
Boron Phosphide ◽  
Black Phosphorene ◽  
Blue Phosphorene

Blue phosphorene (Blue-p), an allotrope of black phosphorene, has attracted extensive interest due to its hexagonal crystal with a flat arranged layer of phosphorus atoms.

scholarly journals Comparative Study on Electronic Structure and Optical Properties of α-Fe2O3, Ag/α-Fe2O3 and S/α-Fe2O3

Metals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 424
Author(s):  
Cuihua Zhao ◽  
Baishi Li ◽  
Xi Zhou ◽  
Jianhua Chen ◽  
Hongqun Tang
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Electronic Structures ◽  
Density Functional ◽  
Peak Strength ◽  
Visible Range ◽  
High Symmetry ◽  
Functional Theory ◽  
Optical Absorption Peak ◽  
Calculation Results

The electronic structures and optical properties of pure, Ag-doped and S-doped α-Fe2O3 were studied using density functional theory (DFT). The calculation results show that the structure of α-Fe2O3 crystal changes after Ag and S doping, which leads to the different points of the high symmetry of Ag-doped and S-doped α-Fe2O3 with that of pure α-Fe2O3 in the energy band, as well as different Brillouin paths. In addition, the band gap of α-Fe2O3 becomes smaller after Ag and S doping, and the optical absorption peak shifts slightly toward the short wavelength, with the increased peak strength of S/α-Fe2O3 and the decreased peak strength of Ag/α-Fe2O3. However, the optical absorption in the visible range is enhanced after Ag and S doping compared with that of pure α-Fe2O3 when the wavelength is greater than 380 nm, and the optical absorption of S-doped α-Fe2O3 is stronger than that of Ag-doped α-Fe2O3.

Strain-Induced Band Structure Modulation in Hexagonal Boron Phosphide/Blue Phosphorene vdW Heterostructure

2018 ◽  
Vol 122 (45) ◽  
pp. 26120-26129 ◽  
Author(s):  
Jialin Li ◽  
Haiming Duan ◽  
Bowen Zeng ◽  
Qun Jing ◽  
Biaobin Cao ◽  
...  
Keyword(s):  
Band Structure ◽  
Boron Phosphide ◽  
Structure Modulation ◽  
Vdw Heterostructure ◽  
Blue Phosphorene

Optical properties and electronic structures of single crystallineRAl3(R=Sc,Yb, and Lu)

2003 ◽  
Vol 67 (7) ◽  
Author(s):  
S. J. Lee ◽  
J. M. Park ◽  
P. C. Canfield ◽  
D. W. Lynch
Keyword(s):  
Optical Properties ◽  
Electronic Structures
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