First-principles calculations of the structural, elastic, electronic and optical properties of Si2P2O and Ge2P2O at high pressures

2018 ◽  
Vol 56 (5) ◽  
pp. 2297-2307
Author(s):  
Ruike Yang ◽  
Bao Chai ◽  
Qun Wei ◽  
Dongyun Zhang
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
High Pressures ◽  
First Principles Calculations ◽  
Electronic And Optical Properties

scholarly journals The electronic and optical properties of Au decorated(1 01¯4) dolomite surface: A first principles calculations

2021 ◽  
Vol 21 ◽  
pp. 103827
Author(s):  
Jianrong Wang ◽  
Weibin Zhang ◽  
Qingfeng Wu ◽  
Shufang Gao ◽  
Yuanyuan Jin ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

First-principles calculations to investigate the electronic and optical properties of (MoS2)4-n/(MoSSe)n lateral heterostructure

2021 ◽  
Vol 154 ◽  
pp. 110049
Author(s):  
Nsajigwa Mwankemwa ◽  
Shanjun Chen ◽  
Shufang Gao ◽  
Yi Xiao ◽  
Weibin Zhang ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Lateral Heterostructure

First-principles calculations to investigate structural, elastic, electronic and optical properties of lead-free perovskite derivatives Cs2SeX6 (X=Cl, Br, I)

2021 ◽  
Vol 119 ◽  
pp. 111316
Author(s):  
De-Yuan Hu ◽  
Xian-Hao Zhao ◽  
Tian-Yu Tang ◽  
Li Li ◽  
Li-Ke Gao ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties

First-principles calculations of structural, electronic and optical properties of CdxZn1−xS alloys

2010 ◽  
Vol 507 (2) ◽  
pp. 356-363 ◽  
Author(s):  
N.A. Noor ◽  
N. Ikram ◽  
S. Ali ◽  
S. Nazir ◽  
S.M. Alay-e-Abbas ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties

scholarly journals First-principles calculations of structural, electronic and optical properties of ZnGa2O4: Cr3+ system

2021 ◽  
pp. 161862
Author(s):  
YAN Yu-xing ◽  
ZHENG Shuai ◽  
XIONG Lin-qiang ◽  
WANG Fan ◽  
CHENG Jun ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties

scholarly journals First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 876 ◽  
Author(s):  
Qi Qian ◽  
Lei Peng ◽  
Yu Cui ◽  
Liping Sun ◽  
Jinyan Du ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Future Application ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
The Future

We systematically study, by using first-principles calculations, stabilities, electronic properties, and optical properties of GexSn1-xSe alloy made of SnSe and GeSe monolayers with different Ge concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. Our results show that the critical solubility temperature of the alloy is around 580 K. With the increase of Ge concentration, band gap of the alloy increases nonlinearly and ranges from 0.92 to 1.13 eV at the PBE level and 1.39 to 1.59 eV at the HSE06 level. When the Ge concentration x is more than 0.5, the alloy changes into a direct bandgap semiconductor; the band gap ranges from 1.06 to 1.13 eV at the PBE level and 1.50 to 1.59 eV at the HSE06 level, which falls within the range of the optimum band gap for solar cells. Further optical calculations verify that, through alloying, the optical properties can be improved by subtle controlling the compositions. Since GexSn1-xSe alloys with different compositions have been successfully fabricated in experiments, we hope these insights will contribute to the future application in optoelectronics.

Structural, Elastic, Electronic and Optical Properties of Cu3TMSe4 (TM = V, Nb and Ta) Sulvanite Compounds via First-Principles Calculations

2013 ◽  
Vol 5 (1) ◽  
pp. 97-106 ◽  
Author(s):  
K. Bougherara ◽  
F. Litimein ◽  
R. Khenata ◽  
E. Uçgun ◽  
H. Y. Ocak ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties
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