First-principles exploration of oxygen vacancy impact on electronic and optical properties of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites

2020 ◽  
Vol 22 (46) ◽  
pp. 27163-27172
Author(s):  
Jongwoo Park ◽  
Yu-Ning Wu ◽  
Wissam A. Saidi ◽  
Benjamin Chorpening ◽  
Yuhua Duan
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Gas Sensing ◽  
Optical Responses ◽  
Sensing Applications ◽  
Optical Gas Sensing ◽  
The Impact

We explore via first-principles the impact of oxygen vacancies on the electronic structure and optical responses of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites, which provides a reference for optical gas sensing applications.

Electronic structure and optical properties of CdWO4 with oxygen vacancy studied from first principles

2010 ◽  
Vol 150 (1-2) ◽  
pp. 5-8 ◽  
Author(s):  
Xiuwen Zhou ◽  
Tingyu Liu ◽  
Qiren Zhang ◽  
Fang Cheng ◽  
Hailing Qiao
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Oxygen Vacancy ◽  
First Principles

scholarly journals Adsorption, Gas-Sensing, and Optical Properties of Molecules on a Diazine Monolayer: A First-Principles Study

ACS Omega ◽  
2021 ◽  
Vol 6 (17) ◽  
pp. 11418-11426
Author(s):  
Xiaojiao Wang ◽  
Yongliang Yong ◽  
Wenwen Yang ◽  
Aodi Zhang ◽  
Xiangyi Xie ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Gas Sensing ◽  
First Principles Study

Electronic structure and optical properties of plutonium dioxide from first-principles calculations

Rare Metals ◽  
2014 ◽  
Vol 35 (8) ◽  
pp. 643-648 ◽  
Author(s):  
Jun Chen ◽  
Da-qiao Meng ◽  
Qiu-Yun Chen ◽  
Wen-Hua Luo
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Plutonium Dioxide

Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

2020 ◽  
Vol 77 (7) ◽  
pp. 587-591
Author(s):  
Rundong Liang ◽  
Xiuwen Zhao ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Xiaobo Yuan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Mn Doped

ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF CRYSTALLINE C60

1992 ◽  
Vol 06 (06) ◽  
pp. 309-321 ◽  
Author(s):  
W.Y. CHING ◽  
MING-ZHU HUANG ◽  
YONG-NIAN XU ◽  
FANQI GAN
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Optical Spectrum ◽  
Local Density ◽  
Low Dielectric Constant ◽  
Experimental Measurements ◽  
Absorption Bands ◽  
Low Dielectric ◽  
Good Agreement

The electronic structure and optical properties of crystalline C 60 and their pressure dependence have been studied by first-principles local density calculations. It is shown that fcc C 60 has a low dielectric constant and an optical spectrum rich in structures. The spectrum shows five disconnected absorption bands in the 1.4 to 7.0 eV region with sharp structures in each band that can be attributed to critical point transitions. This is a manifestation of the localized molecular structure coupled with long range crystalline order unique to the C 60 crystal. At a sufficient high pressure, the structures in the optical spectrum start to merge due to the merging of the bands. These results are in good agreement with some recent experimental measurements.

First principles study of the structural, electronic and optical properties of crystalline o-phenanthroline

2016 ◽  
Vol 30 (14) ◽  
pp. 1650077 ◽  
Author(s):  
Hajar Nejatipour ◽  
Mehrdad Dadsetani
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Binding Energies ◽  
Many Body ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Independent Particle ◽  
Excitonic Effects ◽  
Comprehensive Study

In a comprehensive study, structural properties, electronic structure and optical response of crystalline o-phenanthroline were investigated. Our results show that in generalized gradient approximation (GGA) approximation, o-phenanthroline is a direct bandgap semiconductor of 2.60 eV. In the framework of many-body approach, by solving the Bethe–Salpeter equation (BSE), dielectric properties of crystalline o-phenanthroline were studied and compared with phenanthrene. Highly anisotropic components of the imaginary part of the macroscopic dielectric function in o-phenanthroline show four main excitonic features in the bandgap region. In comparison to phenanthrene, these excitons occur at lower energies. Due to smaller bond lengths originated from the polarity nature of bonds in presence of nitrogen atoms, denser packing, and therefore, a weaker screening effect, exciton binding energies in o-phenanthroline were found to be larger than those in phenanthrene. Our results showed that in comparison to the independent-particle picture, excitonic effects highly redistribute the oscillator strength.

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