Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene

2018 ◽  
Vol 14 (6) ◽  
pp. 3205-3217 ◽  
Author(s):  
J. Patrick Zobel ◽  
Moritz Heindl ◽  
Juan J. Nogueira ◽  
Leticia González
Keyword(s):  
Absorption Spectrum ◽  
Electronic Structure ◽  
Solvent Effects

Solvent effects on the electronic structure of a newly synthesized two-photon polymerization initiator

2003 ◽  
Vol 119 (2) ◽  
pp. 1208-1213 ◽  
Author(s):  
Chuan-Kui Wang ◽  
Ke Zhao ◽  
Yan Su ◽  
Yan Ren ◽  
Xian Zhao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solvent Effects ◽  
Two Photon ◽  
Two Photon Polymerization

Effect of intrinsic point defects on ZnO electronic structure and absorption spectra

2020 ◽  
Vol 34 (17) ◽  
pp. 2050147
Author(s):  
Yuqin Guan ◽  
Qingyu Hou ◽  
Danyang Xia
Keyword(s):  
Absorption Spectrum ◽  
Electronic Structure ◽  
Band Gap ◽  
Absorption Spectra ◽  
Point Defects ◽  
Formation Energy ◽  
Stable Structure ◽  
Impurity Level ◽  
Intrinsic Point Defects ◽  
Rich Condition

The effect of intrinsic point defects on the electronic structure and absorption spectra of ZnO was investigated by first-principle calculation. Among the intrinsic point defects in ZnO, oxygen vacancies [Formula: see text] and interstitial zinc [Formula: see text] have the lower formation energy and the more stable structure under zinc(Zn)-rich condition, whereas zinc vacancies [Formula: see text] and interstitial oxygen [Formula: see text] have the lower formation energy and the more stable structure under oxygen(O)-rich condition. The band gap of [Formula: see text] becomes narrow and the absorption spectrum has a redshift. In the visible region, the photo-excited electron transition of [Formula: see text] is graded from the valence band top to the impurity level and then to the conduction band bottom, showing the redshift of absorption spectrum of [Formula: see text] and explaining the reason of [Formula: see text] forming a deep impurity levels in ZnO. Moreover, the impurity energy level of [Formula: see text] coincides with the Fermi level, indicating the significant trap effect and the slow recombination of electrons and holes, which are conducive to the design and preparation of novel ZnO photocatalysts. The band gap of [Formula: see text] and [Formula: see text] broadened and the absorption spectrum showed blueshift, explaining the different values of the ZnO band gap width.

Solvent effects on the geometry, electronic structure, and bonding style of Zn(N 5 ) 2 : A theoretical study

2019 ◽  
Vol 67 (2) ◽  
pp. 235-241 ◽  
Author(s):  
Zhiyuan Ding ◽  
Pin Gao ◽  
Ming Lu ◽  
Guixiang Wang ◽  
Xuedong Gong
Keyword(s):  
Electronic Structure ◽  
Solvent Effects ◽  
Theoretical Study ◽  
Structure And Bonding

scholarly journals DFT Calculation on the Electronic Structure and Optical Properties of InxGa1-xN Alloy Semiconductors

2019 ◽  
Vol 26 (2) ◽  
pp. 127-132
Author(s):  
Xuewen WANG ◽  
Wenwen LIU ◽  
Chunxue ZHAI ◽  
Jiangni YUN ◽  
Zhiyong ZHANG
Keyword(s):  
Optical Properties ◽  
Absorption Spectrum ◽  
Electronic Structure ◽  
Density Functional ◽  
Dft Calculation ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Photoelectric Performance ◽  
The Density Functional Theory ◽  
Alloy Semiconductors

Using the density functional theory (DFT) of the first principle and Generalized gradient approximation method, the electronic structures and optical properties of the InxGa1-xN crystals with different x (x = 0.25, 0.5, 0.75, 1) have been calculated in this paper. The influence of the electronic structure on the properties has been analyzed. Then the influence of doping quantity on the characteristics has been summarized, which also indicates the trend of complex dielectric function, absorption spectrum and transitivity. With the increase of x, the computational result shows that the optical band gap (i.e.Eg) of the InxGa1-xN crystal tends to be narrow, then the absorption spectrum shifts to the low-energy direction. And the Fermi energy slightly moves to the bottom of conduction band which would cause the growth of conductivity by increasing x. In a word, the InxGa1-xN compound can be achieved theoretically the adjustable Eg and photoelectric performance with x, which will be used in making various optoelectronic devices including solar cell and sensors.

ENERGY STATES IN QUANTUM DOTS

2002 ◽  
Vol 12 (01) ◽  
pp. 15-43 ◽  
Author(s):  
ANDREW J. WILLIAMSON
Keyword(s):  
Quantum Dots ◽  
Absorption Spectrum ◽  
Electronic Structure ◽  
Optical Absorption ◽  
Configuration Interaction ◽  
Single Particle ◽  
Optical Absorption Spectrum ◽  
Semiconductor Quantum Dots ◽  
Binding Energies ◽  
Particle Level

We describe a procedure for calculating the electronic structure of semiconductor quantum dots containing over one million atoms. The single particle electron levels are calculated by solving a Hamiltonian constructed from screened atomic pseudopotentials. Effects beyond the single particle level such as electron and hole exchange and correlation interactions are described using a configuration interaction (CI) approach. Application of these methods to the calculation of the optical absorption spectrum, Coulomb repulsions and multi-exciton binding energies of InGaAs self-assembled quantum dots are presented.

Electronic Structure and Optical Properties of Cu-Doped SnO2

2014 ◽  
Vol 716-717 ◽  
pp. 20-23
Author(s):  
Min Xu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Absorption Spectrum ◽  
Electronic Structure ◽  
Optical Absorption ◽  
Band Structure ◽  
Density Functional ◽  
Density Of State ◽  
Functional Theory ◽  
Reflectivity Spectrum

based on Density Functional Theory, we investigated the optical structures and the electronic properties of Cu doped SnO2with density of 12.5%, including band structure, the density of state (dos), Dielectric function and optical absorption spectrum. The results show that Fermi level access conduction band gradually with the doped density. It has enhanced the electrical and metal property of material. The peaks of reflectivity spectrum and absorption spectrum correspond density of state.

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