Optical Absorption and Band Gap Reduction in (Fe1–xCrx)2O3 Solid Solutions: A First-Principles Study

2013 ◽  
Vol 117 (48) ◽  
pp. 25504-25512 ◽  
Author(s):  
Yong Wang ◽  
Kenneth Lopata ◽  
Scott A. Chambers ◽  
Niranjan Govind ◽  
Peter V. Sushko
Keyword(s):  
Optical Absorption ◽  
Band Gap ◽  
Solid Solutions ◽  
First Principles ◽  
First Principles Study

scholarly journals First-principles study on the electronic and optical properties of Bi2WO6

RSC Advances ◽  
2021 ◽  
Vol 11 (51) ◽  
pp. 32330-32338
Author(s):  
Haseeb Ahmad ◽  
Ali Rauf ◽  
Afaq Ahmad ◽  
Ata Ulhaq ◽  
Shoaib Muhammad
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Optical Absorption ◽  
Band Gap ◽  
First Principles ◽  
Electronic And Optical Properties ◽  
First Principles Study

The nature of the band gap obtained from SOC and QP corrections changes to indirect. The semi-core states of Bi have been proved to be crucial in the GW calculations. Optical absorption from BSE, including SOC best matches the experimental data.

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.

Transition from indirect to direct band gap in SiC monolayer by chemical functionalization: A first principles study

2020 ◽  
Vol 137 ◽  
pp. 106320 ◽  
Author(s):  
D.M. Hoat ◽  
Mosayeb Naseri ◽  
Nguyen N. Hieu ◽  
R. Ponce-Pérez ◽  
J.F. Rivas-Silva ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Chemical Functionalization ◽  
Direct Band Gap ◽  
First Principles Study ◽  
Direct Band

Band gap engineering of FeS2 under biaxial strain: a first principles study

2014 ◽  
Vol 16 (44) ◽  
pp. 24466-24472 ◽  
Author(s):  
Pin Xiao ◽  
Xiao-Li Fan ◽  
Li-Min Liu ◽  
Woon-Ming Lau
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Tensile Strain ◽  
Biaxial Strain ◽  
Band Gap Engineering ◽  
First Principles Study ◽  
Maximum Value

The band gap increases with increasing tensile strain to its maximum value at 6% strain and then decreases.

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