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.

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.

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.

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.

scholarly journals Electronic Structural and Optical Properties of Multilayer Blue Phosphorus: A First-Principle Study

2019 ◽  
Vol 2019 ◽  
pp. 1-8
Author(s):  
Bing Li ◽  
Ceng-Ceng Ren ◽  
Shu-Feng Zhang ◽  
Wei-Xiao Ji ◽  
Chang-Wen Zhang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Ultraviolet Region ◽  
Structural And Optical Properties ◽  
Functional Theory ◽  
Optical Absorption Peak ◽  
The Density Functional Theory ◽  
Direct Band ◽  
The Stability ◽  
Unexpected Transformation

Using the density functional theory, we systematically calculated the stability, electronic, and optical properties of monolayer and multilayer blue phosphorus. The results show the structures are all dynamically stable, and the gaps decrease with an increase of the number of layers. An unexpected transformation from indirect to direct band gaps is also observed as the tensile strain increases. In addition, the optical properties indicate the optical absorption peak of the material is in the ultraviolet region.

Structural and Vibrational Properties of FeO Using First-Principles

2013 ◽  
Vol 665 ◽  
pp. 49-52
Author(s):  
Nisarg K. Bhatt ◽  
A.B. Patel ◽  
A.Y. Vahora ◽  
P.R. Vyas ◽  
B.Y. Thakore ◽  
...  
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Vibrational Properties ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Functional Theory ◽  
Equation Of States ◽  
Pseudopotential Calculations ◽  
The Density Functional Theory ◽  
Shock Hugoniot

We have studied the equation of states and vibrational properties of FeO using DFT based plane-wave pseudopotential (PW-DFT) within the generalized gradient approximation. The calculated cohesive properties at ambient condition, namely, lattice constant (a0), bulk modulus (B0) and its first pressure derivative (), are reported for B1-phase of FeO, in agreement with previous experimental and other theoretical results. A linear-response approach to the density functional theory was used to derive the phonon frequencies and phonon density of state (p-dos). Further, in order to calculate both static and dynamic equations of states, nearest-neighbour second-moment tight-binding energy model (TB-SMA) was used. Parameters of the present TB-SMA model were determined by the presentab initiopseudopotential calculations. It is found that the present simple TB-SMA scheme is able to mimic shock Hugoniot for such oxides correctly.

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.

First-Principles Study of Electronic and Optical Properties in Wurtzite ZnCoO Alloys

2013 ◽  
Vol 333-335 ◽  
pp. 1847-1852
Author(s):  
Ming Zhu Li ◽  
Li Mei Song ◽  
Shan Wang
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Optical Constants ◽  
Density Functional Theory Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory ◽  
Co Concentration

We perform a first-principles simulation to research the electronic and optical properties of wurtzite Zn1-xCoxO. The simulations are based on the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional theory. Calculations are carried out in different concentrations. With increasing Co concentration, the band gap of Zn1-xCoxO decreases due to the shift of valence band. Besides, it is shown that the insertion of Co atom leads to redshift of the optical absorption edge. Meanwhile, the optical constants of pure ZnO and ZnCoO alloys such as loss function, refractive index and reflectivity, are discussed.

Theoretical Study of Electronic, Structural, and Optical properties of Armchair, Zigzag and Chiral Silicon-Germanium Nanotubes

2021 ◽  
Author(s):  
Alejandro de Jesus Herrera Carbajal ◽  
Ventura Rodríguez-Lugo ◽  
Juan Hernández Ávila ◽  
Ariadna Sanchez-Castillo
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Theoretical Analysis ◽  
Silicon Germanium ◽  
Density Functional ◽  
Theoretical Study ◽  
Structural And Optical Properties ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Germanium Alloy

In this work we have studied infinite silicon-germanium alloy nanotubes of several types: armchair, zigzag and chiral, using a theoretical analysis based on the density functional theory as implemented in...

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