scholarly journals Oxygen vacancy and doping atom effect on electronic structure and optical properties of Cd2SnO4

RSC Advances ◽  
2018 ◽  
Vol 8 (2) ◽  
pp. 640-646 ◽  
Author(s):  
Mei Tang ◽  
JiaXiang Shang ◽  
Yue Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
La Doped ◽  
Doping Atom ◽  
Atom Effect

The electronic structure and optical properties of oxygen vacancy and La-doped Cd2SnO4 were calculated using the plane-wave-based pseudopotential method based on the density functional theory (DFT) within the generalized gradient approximation (GGA).

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.

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.

Computational study of the optical properties of ZnS nanoparticles

2015 ◽  
Vol 1738 ◽  
Author(s):  
M. M. Sigalas
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Generalized Gradient ◽  
Zns Nanoparticles ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

ABSTRACTUsing the density functional theory (DFT) and time dependent DFT, within the generalized gradient approximation (GGA), the electronic and optical properties of stoichiometric (ZnS)n nanoparticles (NP) were calculated. The dependence of the gap on the size (n) of the nanoparticle will be presented. The effect of replacing S atoms with P, Se or Te atoms in the (ZnS)n nanoparticles and its influence in the gap will be also shown.

The Study on the Structural and Optical Properties of C-F Codoped Zinc Oxide from Ab Initio Calculations

2011 ◽  
Vol 311-313 ◽  
pp. 1267-1270
Author(s):  
Chun Ying Zuo ◽  
Jing Wen ◽  
Cheng Zhong ◽  
Zhong Cheng Wu ◽  
Zhong Cheng Wu
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Lattice Mismatch ◽  
Generalized Gradient ◽  
Structural And Optical Properties ◽  
Functional Theory ◽  
Absorption Edge Shift ◽  
Pseudopotential Calculations ◽  
The Density Functional Theory ◽  
Lower Energy Region

The structural and optical properties of C-doped and C-F colonel Zoo compounds are investigated by using a first principle method with the plane wave pseudopotential calculations, based on the density functional theory(DFT), within generalized-gradient approximation (GGA). We discuss the structural properties by comparison with C-Al and C-Ga doped systems and the calculated results demonstrate that the c/a is smaller than C doped ZnO when incorporating F into the system and C-F codoping causes a smaller lattice mismatch compared with the C-Al codoped ZnO. Moreover, we focus on the complex dielectric function in order to investigate the optical properties. By analysing the results, we remark that the absorption edge shift the lower energy region(red shift) when incorporating C-F into ZnO compound.

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.

Electronic and Optical Properties of the Zn and Mg Doped AlN

2010 ◽  
Vol 663-665 ◽  
pp. 195-198 ◽  
Author(s):  
Xue Mei Cai ◽  
Yuan Luo
Keyword(s):  
Optical Properties ◽  
Imaginary Part ◽  
Density Functional ◽  
Absorption Peak ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory ◽  
Pseudo Potential ◽  
Mg Doped

The electronic and optical properties of hexagonal wurtzite AlN doped with Zn and Mg are studied based on the density functional theory. The density of states, dielectric function and absorption spectra are calculated using plane-wave ultrasoft pseudo-potential and the generalized gradient approximation (GGA). The absorption peaks are found during 0-13 eV and 43-48 eV in Mg doped AlN, while in Zn doped AlN, only during 0-15eV. The absorption peak about 43-48 eV found in Mg doped AlN is due to the transition of the deep 2p energy level in Mg to conduction band. The first peak of the dielectric imaginary part is related to the transition of the doped atoms. The peak of the dielectric imaginary part and absorption peak appears about 8 eV is due to the transition of N 2p to Al 3p state. Results show that the electronic and the optical properties of hexagonal wurtzite AlN are directly related to the electronic structure of the impurities in the crystal.

Optical Properties of LaB6: A Computer Aided Simulation

2012 ◽  
Vol 571 ◽  
pp. 292-295
Author(s):  
Ben Hai Yu ◽  
Chao Xu ◽  
Dong Chen
Keyword(s):  
Optical Properties ◽  
Dielectric Function ◽  
Density Functional ◽  
Mechanical Stability ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Lattice Constants ◽  
The Density Functional Theory ◽  
Theoretical Results ◽  
Good Agreement

We report ab initio calculations of the structural, elastic and optical properties of the compound LaB6 as a function of pressure. The computation is based on the density functional theory in combination with the generalized gradient approximation functional. The calculated lattice constants and elastic moduli are compared with the theoretical results and a good agreement is found. LaB6 can retain its mechanical stability in the pressure range of 0-20GPa. Besides, the frequency-dependent dielectric function, absorption coefficient and loss function of LaB6 are also obtained. The calculated static dielectric function is 8.8 at 0GPa and 5GPa. The computed results should be testified by experiments.

Electronic Structure and Optical Properties of InN: A First-Principles Study

2013 ◽  
Vol 760-762 ◽  
pp. 425-428
Author(s):  
Wei Hua Wang ◽  
Guo Zhong Zhao
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Potential Method ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structure Density ◽  
Pseudo Potential

The electronic properties and the optical properties of wurtzite InN are studied by the first-principles calculations based on the density functional theory. The calculations are based on the Generalized-Gradient Approximation (GGA) and implemented in Plane Wave Self-Consist Field (PWSCF). The optical properties of InN are investigated by the pseudo-potential method with PBEsol-GGA within the WIEN2K program. Band structure, density of states and dielectric functions are calculated detailedly. The energy transitions are observed and compared existing data at critical points. Moreover the new peak in between the region 12 eV to 14 eV should be due to transitions from the In-5p states to the N-2s states.

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