scholarly journals First principles investigation of the spectral properties of neutral, zwitterionic, and bis-cationic azaacenes

2019 ◽  
Vol 21 (41) ◽  
pp. 22910-22918
Author(s):  
Patricia Guevara-Level ◽  
Simon Pascal ◽  
Olivier Siri ◽  
Denis Jacquemin
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Spectral Properties ◽  
Electronic Nature ◽  
Derivatives Of

An in-depth investigation of the optical properties of recently-synthesized linear azaacene derivatives of various electronic nature (neutral, dicationic, and zwitterionic) is presented.

Poly(methyl-phenylsilylene) Derivatives as Photoconductors

1993 ◽  
Vol 58 (10) ◽  
pp. 2337-2348 ◽  
Author(s):  
Ivan Kmínek ◽  
Stanislav Nešpůrek ◽  
Eduard Brynda ◽  
Jiří Pfleger ◽  
Věra Cimrová ◽  
...  
Keyword(s):  
Spectral Properties ◽  
Long Wavelength ◽  
Langmuir Blodgett ◽  
Ultrathin Layers ◽  
Polar Derivatives ◽  
Derivatives Of

The attachment of long wavelength absorbing π-conjugated chromophores to poly(methyl-phenylsilylene) (PMPSi) via reactions of its formylated derivative is described. Some of the obtained polymers exhibit improved photostability in comparison with the parent polymer. Their spectral properties and photoconductivity are discussed. Ultrathin layers and multilayers were prepared from polar derivatives of PMPSi by the Langmuir-Blodgett technique and their photoconductive behaviour was studied.

First-principles study on the electronic and optical properties of the orthorhombic CsPbBr3 and CsPbI3 with Cmcm space group

2021 ◽  
Author(s):  
Xianhao Zhao ◽  
Tianyu Tang ◽  
Quan Xie ◽  
like gao ◽  
Limin Lu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Energy Conversion ◽  
Conversion Efficiency ◽  
First Principles ◽  
Energy Conversion Efficiency ◽  
Space Group ◽  
Absorbing Materials ◽  
Halide Perovskites ◽  
Lead Halide

The cesium lead halide perovskites are regarded as effective candidates for light-absorbing materials in solar cells, which have shown excellent performances in experiments such as promising energy conversion efficiency. In...

A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

2021 ◽  
Vol 23 (6) ◽  
pp. 3963-3973
Author(s):  
Jianxun Song ◽  
Hua Zheng ◽  
Minxia Liu ◽  
Geng Zhang ◽  
Dongxiong Ling ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

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

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
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