Electronic structure and optical properties of Fe-doped SnS2 from first-principle calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (5) ◽  
pp. 3480-3486 ◽  
Author(s):  
Lili Sun ◽  
Wei Zhou ◽  
Yanyu Liu ◽  
Dandan Yu ◽  
Yinghua Liang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Infrared Region ◽  
First Principle ◽  
Fe Doping ◽  
Visible Absorption ◽  
First Principle Calculations

The Fe doping can increase the visible absorption of SnS2 and extend the absorption into the infrared region.

scholarly journals Theoretical and experimental study on the electronic and optical properties of K0.5Rb0.5Pb2Br5: a promising laser host material

RSC Advances ◽  
2020 ◽  
Vol 10 (19) ◽  
pp. 11156-11164 ◽  
Author(s):  
Tuan V. Vu ◽  
A. A. Lavrentyev ◽  
B. V. Gabrelian ◽  
Dat D. Vo ◽  
Hien D. Tong ◽  
...  
Keyword(s):  
Experimental Study ◽  
Optical Properties ◽  
Electronic Structure ◽  
Host Material ◽  
First Principle ◽  
X Ray ◽  
Electronic And Optical Properties ◽  
First Principle Calculations

The data on the electronic structure and optical properties of bromide K0.5Rb0.5Pb2Br5 achieved by first-principle calculations and verified by X-ray spectroscopy measurements are reported.

scholarly journals The electronic structure and optical properties of Ca3(Mn1−xTix)2O7from first-principle calculations

2019 ◽  
Vol 09 (01) ◽  
pp. 1950007
Author(s):  
Fengqi Wang ◽  
Wei Cai ◽  
Chunlin Fu ◽  
Rongli Gao ◽  
Gang Chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Population Analysis ◽  
Covalent Bond ◽  
Index Formula ◽  
First Principle ◽  
Mulliken Population ◽  
First Principle Calculations ◽  
Text Content

The electronic structure and optical properties of Ca3(Mn[Formula: see text]Ti[Formula: see text]O7 ([Formula: see text], 1/8, 2/8, 3/8, 4/8) were studied by first-principle calculations within the generalized gradient approximation approaches (GGA). The lattice constants of Ca3(Mn[Formula: see text]Ti[Formula: see text]O7 increase with the increase of Ti[Formula: see text] content caused by the substitution of Ti[Formula: see text] with larger ionic radius for Mn[Formula: see text]. Ca3(Mn[Formula: see text]Ti[Formula: see text]O7 is a direct band gap semiconductor, and the band gap ([Formula: see text]) increases with the increase of Ti[Formula: see text] content. From the density of states, the introduction of Ti-3[Formula: see text] states can weaken the effects of Mn-3[Formula: see text] states on the bottom of conduction band and has little influence on O-2[Formula: see text] states on the top of valence band. The introduction of nonmagnetic Ti[Formula: see text] ions can weaken the magnetism of Ca3(Mn[Formula: see text]Ti[Formula: see text]O7. According to the Mulliken population analysis, it is found that the introduction of Ti[Formula: see text] enhances the electronic accepting capacity of oxygen ions and enhances the electronic losing capacity of manganese ions. The bond strength of Ti–O covalent bond is stronger than that of Mn–O covalent bond. Furthermore, the optical properties of Ca3(Mn[Formula: see text]Ti[Formula: see text]O7 was calculated. As Ti[Formula: see text] content increases, the absorption edge of Ca3(Mn[Formula: see text]Ti[Formula: see text]O7 has a blue shift, the static refractive index [Formula: see text] decreases, the static dielectric constant [Formula: see text](0) decreases, the position of loss peak moves to higher energy.

scholarly journals First-principles Calculation of the Electronic Structure and Optical Properties of ZnO Co-doped with Nb and Ta

2019 ◽  
Vol 25 (3) ◽  
pp. 238-245 ◽  
Author(s):  
Jinpeng WANG ◽  
Tao SHEN ◽  
Hongchen LIU
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculation ◽  
Ultraviolet Region ◽  
First Principle ◽  
Co Doping ◽  
First Principle Calculations ◽  
Function Loss ◽  
Co Doped

First-principle calculations have been performed to investigate the electronic structure and optical properties of ZnO co-doped with Nb and Ta. The three doping structures are set to: Zn0.9375Nb0.0625O, Zn0.9375Ta0.0625O and Zn0.875Nb0.0625Ta0.0625O. The experiments show that co-doping with Nb and Ta narrows the band gap. And it causes the Fermi level to shift upwards and enter the conduction band, while enhancing the conductivity of the doped system. In addition, it has been determined that the dielectric imaginary part of the dopant system is larger than that of the pure ZnO in the low energy region. The absorption side of the dopant system, on the other hand, exhibits a redshift. Furthermore, the transmittance of the ultraviolet region is significantly increased, and the function loss spectrum appears to redshift. This will provide a good theoretical basis for the study and the applications of photoelectric materials co-doped with Nb and Ta. DOI: http://dx.doi.org/10.5755/j01.ms.25.3.19956

Electronic Structure and Optical Properties of SiC Nanotube Material with Silicon Antisite Defect

2012 ◽  
Vol 625 ◽  
pp. 230-234
Author(s):  
Ke Jian Li ◽  
Jiu Xu Song ◽  
Hong Xia Liu
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Conduction Band ◽  
Antisite Defect ◽  
Optical Devices ◽  
First Principle ◽  
Defect Level ◽  
First Principle Calculations ◽  
Dielectric Peak ◽  
Sic Nanotube

Based on first-principle calculations, electronic structure and optical properties of a single-walled zigzag SiC nanotube with silicon antisite defect have been investigated. This defect results in the formation of a bump in the surface of the nanotube. No defect energy level is formed in its band gap, which is originated from the resonance between the defect level and conduction band resulting in the defect level entering its conduction band. The most primary dielectric peak in dielectric function parallel to the axis of the nanotube is depressed, while the first peak perpendicular to its axis is enhanced. These results are meaningful for investigations on SiCNT electronic and optical devices.

First-principle study for influence of an external electric field on the electronic structure and optical properties of TiO2

RSC Advances ◽  
2016 ◽  
Vol 6 (101) ◽  
pp. 98908-98915 ◽  
Author(s):  
Cuihua Zhao ◽  
Dewei Huang ◽  
Jianhua Chen ◽  
Yuqiong Li ◽  
Zheng Du
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Electric Field ◽  
External Electric Field ◽  
Electric Fields ◽  
First Principle ◽  
First Principle Calculations ◽  
External Electric Fields

The influence of external electric fields on the electronic structure and optical properties of TiO2 was studied using first-principle calculations.

scholarly journals Effect of Ag Doping on the Electronic Structure and Optical Properties of ZnO(0001) Surface

2018 ◽  
Vol 142 ◽  
pp. 01008
Author(s):  
Qian Xiang ◽  
Shutao Zhao ◽  
Yanning Wu ◽  
Guangdong Liu
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Geometrical Structure ◽  
Electron Transition ◽  
Low Energy ◽  
The Other ◽  
First Principle ◽  
Ag Doping ◽  
First Principle Calculations ◽  
Doped Zno

Using first-principle calculations, the geometrical structure, the electronic and optical properties of Ag-doped ZnO(0001) surface have been investigated. We found that Ag-doped ZnO(0001) surface is more easily formed on the first layer. On the other hand, the doped surface has gradually become an equipotential body, showing obvious metallic characteristics. We found that a new peak appeared in the low energy region after Ag doping, which was mainly due to the electron transition between the two orbital levels of Ag-4d and O-2p.

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