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

The Journal of Physical Chemistry C ◽

10.1021/jp407496w ◽

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

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

RSC Advances ◽

10.1039/d1ra03784f ◽

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.

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Tunability of Structure, Polarization, and Band Gap of High TC Organic–Inorganic Ferroelectrics by Hydrostatic Pressure: First-Principles Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c03980 ◽

2021 ◽

Author(s):

P. S. Ghosh ◽

J. Doherty ◽

S. Lisenkov ◽

I. Ponomareva

Keyword(s):

Hydrostatic Pressure ◽

Band Gap ◽

First Principles ◽

High Tc ◽

First Principles Study

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

RSC Advances ◽

10.1039/d1ra04534b ◽

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.

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First-principles study on material properties and stability of inorganic halide perovskite solid solutions CsPb(I1−xBrx)3

Physical Review Materials ◽

10.1103/physrevmaterials.4.045402 ◽

2020 ◽

Vol 4 (4) ◽

Author(s):

Chol-Jun Yu ◽

Un-Hyok Ko ◽

Suk-Gyong Hwang ◽

Yun-Sim Kim ◽

Un-Gi Jong ◽

...

Keyword(s):

Solid Solutions ◽

Material Properties ◽

First Principles ◽

First Principles Study ◽

Halide Perovskite

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First principles study on copper and iridium co-doped SrTiO3 for shifting the optical absorption into visible region

SN Applied Sciences ◽

10.1007/s42452-020-03851-3 ◽

2020 ◽

Vol 2 (12) ◽

Author(s):

Meenakshi Sravani Bandaru ◽

Sudhanshu Choudhary

Keyword(s):

Optical Absorption ◽

First Principles ◽

Visible Region ◽

First Principles Study ◽

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Band-gap formation in(n,0)single-walled carbon nanotubes(n=9,12,15,18): A first-principles study

Physical Review B ◽

10.1103/physrevb.72.073404 ◽

2005 ◽

Vol 72 (7) ◽

Author(s):

Takashi Miyake ◽

Susumu Saito

Keyword(s):

Carbon Nanotubes ◽

Band Gap ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Gap Formation ◽

Single Walled Carbon ◽

First Principles Study ◽

Walled Carbon Nanotubes

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Enhancing optical absorption in visible light of ZnO co-doped with europium and promethium by first-principles study through modified Becke and Johnson potential scheme

Journal of Rare Earths ◽

10.1016/j.jre.2018.08.011 ◽

2019 ◽

Vol 37 (4) ◽

pp. 416-421 ◽

Author(s):

A.G. El Hachimi ◽

M.L. Ould NE ◽

A. El Yousfi ◽

A. Benyoussef ◽

A. El Kenz

Keyword(s):

Optical Absorption ◽

Visible Light ◽

First Principles ◽

First Principles Study ◽

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Corrigendum to “Hybridization versus sublattice symmetry breaking in the band gap opening in graphene on Ni(111): A first-principles study” [Surface Science 700 (2020) 121651]

Surface Science ◽

10.1016/j.susc.2020.121719 ◽

2020 ◽

Vol 702 ◽

pp. 121719

Author(s):

Kazume Nishidate ◽

Satoru Tanibayashi ◽

Michiaki Matsukawa ◽

Masayuki Hasegawa

Keyword(s):

Symmetry Breaking ◽

Band Gap ◽

Surface Science ◽

First Principles ◽

First Principles Study ◽

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

Superlattices and Microstructures ◽

10.1016/j.spmi.2019.106320 ◽

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 ◽

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

Physical Chemistry Chemical Physics ◽

10.1039/c4cp03453h ◽

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 ◽

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

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