Structural, electronic and optical properties of M-doped anatase TiO2 (M= Fe or Au): A first principle investigation

2021 ◽  
pp. e00576
Author(s):  
F. Saidi ◽  
A. Mahmoudi ◽  
K. Laidi ◽  
T. Hidouri ◽  
S. Nasr
Keyword(s):  
Optical Properties ◽  
Anatase Tio2 ◽  
First Principle ◽  
Electronic And Optical Properties

First-principle study on the electronic and optical properties of the anatase TiO2(101) surface

2013 ◽  
Vol 34 (7) ◽  
pp. 073004 ◽  
Author(s):  
Ying Yang ◽  
Qing Feng ◽  
Weihua Wang ◽  
Yin Wang
Keyword(s):  
Optical Properties ◽  
Anatase Tio2 ◽  
First Principle ◽  
Electronic And Optical Properties

First-principle study of sulfur vacancy and O2 adsorption on the electronic and optical properties of ferroelectric CuInP2S6 monolayer

2020 ◽  
Vol 32 (33) ◽  
pp. 335001
Author(s):  
Zhizheng Sun ◽  
Hongfei Huang ◽  
Wei Xun ◽  
Shanjin Shi ◽  
Xiang Hao ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principle ◽  
Sulfur Vacancy ◽  
Electronic And Optical Properties ◽  
O2 Adsorption

Electronic and optical properties of O-doped porous boron nitride: A first principle study

2021 ◽  
Vol 299 ◽  
pp. 122139
Author(s):  
Yan Liu ◽  
Lanlan Li ◽  
Qiaoling Li ◽  
Xinghua Zhang ◽  
Zunming Lu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Boron Nitride ◽  
First Principle ◽  
Electronic And Optical Properties

scholarly journals Excitonic effects in the optical spectra of Li2SiO3 compound

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Nguyen Thi Han ◽  
Vo Khuong Dien ◽  
Ming-Fa Lin
Keyword(s):  
Optical Properties ◽  
State Of The Art ◽  
Plasmon Mode ◽  
First Principle ◽  
Response Behavior ◽  
Electronic And Optical Properties ◽  
Physical Chemical ◽  
Excitonic Effects ◽  
Energy Loss Functions ◽  
Excitonic Effect

AbstractLi2SiO3 compound exhibits unique electronic and optical properties. The state-of-the-art analyses, which based on first-principle calculations, have successfully confirmed the concise physical/chemical picture and the orbital bonding in Li–O and Si–O bonds. Especially, the unusual optical response behavior includes a large red shift of the onset frequency due to the extremely strong excitonic effect, the polarization of optical properties along three-directions, various optical excitations structures and the most prominent plasmon mode in terms of the dielectric functions, energy loss functions, absorption coefficients and reflectance spectra. The close connections of electronic and optical properties can identify a specific orbital hybridization for each distinct excitation channel. The presented theoretical framework will be fully comprehending the diverse phenomena and widen the potential application of other emerging materials.

scholarly journals Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

2014 ◽  
Vol 20 (4) ◽  
Author(s):  
Husnu Koc ◽  
Hacı Ozisik ◽  
Engin Deligöz ◽  
Amirullah M. Mamedov ◽  
Ekmel Ozbay
Keyword(s):  
Optical Properties ◽  
First Principle ◽  
Electronic And Optical Properties

Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (1 0 1) surface

2017 ◽  
Vol 1120 ◽  
pp. 17-23 ◽  
Author(s):  
Dragan Toprek ◽  
Vasil Koteski ◽  
Jelena Belošević-Čavor ◽  
Valentin Ivanovski ◽  
Ana Umićević
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Anatase Tio2 ◽  
Ab Initio Study ◽  
Electronic And Optical Properties

First-principle calculations to investigate structural, electronic and optical properties of MgHfS3

2021 ◽  
Vol 273 ◽  
pp. 115405
Author(s):  
Rilwan O. Balogun ◽  
Muteeu A. Olopade ◽  
Olusola O. Oyebola ◽  
Adeyinka D. Adewoyin
Keyword(s):  
Optical Properties ◽  
First Principle ◽  
Electronic And Optical Properties ◽  
First Principle Calculations
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