Influence of Nd-Doping on Electronic Structure and Optical Properties of ZnO

2014 ◽  
Vol 941-944 ◽  
pp. 658-661
Author(s):  
Lan Li Chen ◽  
Hong Duo Hu ◽  
Zhi Hua Xiong
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Conduction Band ◽  
First Principles ◽  
Energy Region ◽  
Lower Energy ◽  
Density Functional ◽  
Functional Theory ◽  
Level Shifts ◽  
Lower Energy Region

A detailed first-principles study of electronic structure and optical properties of Nd-doping ZnO with various concentrations of Nd was performed using density functional theory. The results show that the band gap of Nd-doping ZnO slightly widens with the increasing Nd concentration, this is because the conduction band undergoes a greater shift toward the lower-energy region than the valence band, which is agreement with experimental results. Furthermore, in comparison to pure-ZnO, the Fermi level shifts into the conduction band after Nd-doping ZnO. And the calculated result of imaginary part of dielectric function of Nd-doping ZnO shows that there is a sharp peak in the lower-energy region, which is due to the electrons transition between d-d orbital of Nd atom.

First Principles Calculations of Electronic Structure and Optical Properties of Cu-Doped SnS2

2013 ◽  
Vol 373-375 ◽  
pp. 1965-1969
Author(s):  
Kun Nan Qin ◽  
Ling Zhi Zhao ◽  
Yong Mei Liu ◽  
Fang Fang Li ◽  
Chao Yang Cui
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Optical Absorption Coefficient ◽  
Impurity Level ◽  
First Principles Calculations ◽  
Absorption Region ◽  
Functional Theory ◽  
The Density Functional Theory

The electronic structure and optical properties of Cu-doped SnS2with Sn-substituted content of 0, 12.5 and 37.5 at.% were successfully calculated by the first principles plane-wave pseudopotentials based on the density functional theory. It is found that the intermediate belts appear near the Fermi level and the energy band gap becomes narrower after the doping of the Cu atoms. The absorption peaks show a remarkable redshift and the absorption region broadens relatively after introducing acceptor impurity level. When Sn atoms of 37.5 at% were substituted by Cu, the optical absorption coefficient is significantly improved in the frequency range below 5.58 eV and over 8.13 eV.

Electronic Structure, Effective Masses and Optical Properties of Monoclinic HfO2 from First-Principles Calculations

2011 ◽  
Vol 216 ◽  
pp. 341-344 ◽  
Author(s):  
Qi Jun Liu ◽  
Zheng Tang Liu ◽  
Li Ping Feng
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Effective Masses ◽  
Indirect Band Gap ◽  
Calculated Equilibrium

Electronic structure, effective masses and optical properties of monoclinic HfO2were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The calculated equilibrium lattice parameters are in agreement with the previous works. From the band structure, the effective masses and optical properties are obtained. The calculated band structure shows that monoclinic HfO2has indirect band gap and all of the effective masses of electrons and holes are less than that of a free electron. The peaks position distributions of imaginary parts of the complex dielectric function have been explained according to the theory of crystal-field and molecular-orbital bonding.

Effects of rare earth adsorption on electronic structure and optical properties in β-Si3N4 ceramics from first principles

RSC Advances ◽  
2014 ◽  
Vol 4 (96) ◽  
pp. 53570-53574 ◽  
Author(s):  
Yin Wei ◽  
Hongjie Wang ◽  
Xuefeng Lu ◽  
Jiangbo Wen ◽  
Min Niu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Rare Earth ◽  
Silicon Nitride ◽  
Rare Earths ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Si3n4 Ceramics

Electronic structure and optical properties of silicon nitride adsorbed by rare earths are explored by density functional theory.

scholarly journals Electronic structure and optical properties of CsI under high pressure: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (83) ◽  
pp. 52449-52455 ◽  
Author(s):  
Qiang Zhao ◽  
Zheng Zhang ◽  
Xiaoping Ouyang
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Calculation Method ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
First Principles Study

We investigated the effects of high pressure on the electronic structure and optical properties of a CsI crystal through a first-principles calculation method based on density functional theory.

First-principles study on electronic structure and optical properties of In-doped GaN

2014 ◽  
Vol 13 (08) ◽  
pp. 1450070 ◽  
Author(s):  
Xingxiang Ruan ◽  
Fuchun Zhang ◽  
Weihu Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Visible Region ◽  
Solar Spectrum ◽  
Potential Method ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structure Density

The In -doped GaN is investigated by first-principles calculations of plane wave ultra-soft pseudo-potential method based on the density functional theory (DFT). The band structure, electronic structure, density of states and optical properties are investigated. The results indicate that the band-gap becomes narrower and the absorption edge of optical properties is red-shifted with the increase in In -doped concentration. Meanwhile, the visible region has strong absorption properties, and the significant absorption peaks are observed near 3.0 eV and 6.1 eV. The other peaks correspond to the wavelength of absorption spectra from the ultraviolet portion extending to the infrared portion, which almost covers the entire solar spectrum. The studied results show that In -doped GaN can be applied as solar cell and transparent conductivity material.

scholarly journals First Principles Study on the Electronic Structure and Optical Properties of La Doped YB6 Crystals

2021 ◽  
pp. X
Author(s):  
Hongbo TANG ◽  
Qiuyue LI ◽  
Jian ZHOU ◽  
Lihua XIAO ◽  
Ping PENG
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Near Infrared ◽  
Infrared Light ◽  
First Principles Calculations ◽  
Functional Theory ◽  
La Doped

Received 03 January 2020; accepted 17 June 2020 We have investigated the optical properties of La (0, 0.125, 0.250) doped YB6 by means of first-principles calculations within the framework of density functional theory. It was found that electronic and optical properties of YB6 crystals varied remarkably when Y atoms were replaced with La atoms. Furthermore, with increasing content of La in YB6 crystals from 12.5 % to 25 % reflectivity and absorption coefficient of near infrared light decreased obviously, while the transmittance was enhanced.

First-Principles Study of Electronic Structure, Optical Properties and LO-TO Splitting of GaP

2018 ◽  
Vol 787 ◽  
pp. 9-15
Author(s):  
Xian Bin Zhang ◽  
Wen Jie Wu ◽  
Ning Kang Deng ◽  
Xu Yan Wei ◽  
Guan Qi Wang
Keyword(s):  
Density Functional Theory ◽  
Dielectric Constant ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Effective Charge ◽  
Density Functional ◽  
Optical Frequency ◽  
Generalized Gradients ◽  
Functional Theory

The electronic structure and optical properties of GaP were calculated using generalized gradients in density functional theory. The Bonn effective charge, optical frequency dielectric constant and the LO-TO splitting value were calculated by density functional theory perturbation method.

scholarly journals Optical Properties of Graphene/MoS2 Heterostructure: First Principles Calculations

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 962 ◽  
Author(s):  
Bin Qiu ◽  
Xiuwen Zhao ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Junfeng Ren ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
Single Layer Graphene ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Layer Graphene ◽  
Two Dimensional Materials

The electronic structure and the optical properties of Graphene/MoS2 heterostructure (GM) are studied based on density functional theory. Compared with single-layer graphene, the bandgap will be opened; however, the bandgap will be reduced significantly when compared with single-layer MoS2. Redshifts of the absorption coefficient, refractive index, and the reflectance appear in the GM system; however, blueshift is found for the energy loss spectrum. Electronic structure and optical properties of single-layer graphene and MoS2 are changed after they are combined to form the heterostructure, which broadens the extensive developments of two-dimensional materials.

Structural, Electronic and Optical Properties of S-Doped Anatase TiO2

2015 ◽  
Vol 727-728 ◽  
pp. 79-82 ◽  
Author(s):  
Wei Zeng ◽  
Qi Jun Liu ◽  
Zheng Tang Liu
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Absorption Edge ◽  
First Principles ◽  
Lower Energy ◽  
Density Functional ◽  
Optical Absorption Edge ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Valence Bands

Structural, electronic and optical properties of S-doped anatase TiO2 have been investigated using the first-principles density-functional theory. The band structure and density of states show that the band gap of anatase TiO2 narrows due to the presence of the S-3p energy level in the top of the valence bands. Compared with the optical absorption edge of the undoped anatase TiO2, the optical absorption edge of S-doped anatase TiO2 shifts to a lower energy, which indicates that S-doped anatase TiO2 can be used for visible-light absorption applications.

scholarly journals Electronic structure, magnetism and optical properties of orthorhombic GdFeO3 from first principles

RSC Advances ◽  
2017 ◽  
Vol 7 (7) ◽  
pp. 4054-4061 ◽  
Author(s):  
Xu-Hui Zhu ◽  
Xiang-Bo Xiao ◽  
Xiang-Rong Chen ◽  
Bang-Gui Liu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The electronic structure, magnetism and optical properties of orthorhombic GdFeO3 are investigated in terms of density-functional-theory calculations..

Sign in / Sign up

Export Citation Format

Share Document