Tuning band gaps and optical absorption of BiOCl through doping and strain: insight form DFT calculations

2017 ◽  
Vol 19 (31) ◽  
pp. 20968-20973 ◽  
Author(s):  
Le Zhang ◽  
Zhen-Kun Tang ◽  
Woon-Ming Lau ◽  
Wen-Jin Yin ◽  
Shu-Xian Hu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Band Gaps ◽  
First Principle ◽  
First Principle Calculations

Doping and strain were used to tune the electronic structures and optical properties of BiOCl using first principle calculations.

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

The optical properties and carrier mobility in monolayer MH$_3$(M = Co, Rh and Ir)

2021 ◽  
Author(s):  
Yang Yang ◽  
Jimin Shang ◽  
Zijiong Li ◽  
Hong Yan Lu ◽  
Yandong Ma
Keyword(s):  
Optical Properties ◽  
Transition Metal ◽  
Electronic Structures ◽  
Carrier Mobility ◽  
Phonon Dispersion ◽  
Metal Hydrides ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations ◽  
Transition Metal Hydrides

A new serial of two-dimensional transition metal hydrides MH$_3$ (M = Co, Rh, Ir) is investigated by first principle calculations. Electronic structures, phonon dispersion, optical absorptions, and carrier mobilities are...

First-Principle Study of the Electronic and Optical Properties of Ti Doped ZnS

2012 ◽  
Vol 430-432 ◽  
pp. 173-176 ◽  
Author(s):  
Chang Peng Chen ◽  
Jian Xiong Xie ◽  
Jia Fu Wang
Keyword(s):  
Optical Properties ◽  
Fermi Level ◽  
Conduction Band ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Level Shifts ◽  
Calculation Results ◽  
Impurity Elements

Based on the density functional pseudopotential method, the electronic structures and the optical properties for Ti doped ZnS are investigated in detail. The calculation results indicate that the doping of Ti widens the band gap of ZnS and the Fermi level shifts upward into the conduction band. The impurity elements form new highly localized impurity energy level at the bottom of the conduction band near the Fermi level.,.Meanwhile, blue shifts are revealed in both the imaginary part of dielectric function and the absorption spectra corresponding to the change of band gaps.

scholarly journals Elastic and optical properties of sillenites: First principle calculations

2020 ◽  
Vol 557 (1) ◽  
pp. 98-104 ◽  
Author(s):  
Husnu Koc ◽  
Selami Palaz ◽  
Sevket Simsek ◽  
Amirullah M. Mamedov ◽  
Ekmel Ozbay
Keyword(s):  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Electronic Band Structure ◽  
First Principle ◽  
Electronic Band ◽  
Functional Theory ◽  
First Principle Calculations ◽  
Optical Functions ◽  
The Density Functional Theory

In the present paper, we have investigated the electronic structure of some sillenites - Bi12MO20 (M = Ti, Ge, and Si) compounds based on the density functional theory. The mechanical and optical properties of Bi12MO20 have also been computed. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work. The band gap trend in Bi12MO20 can be understood from the nature of their electronic structures. The obtained electronic band structure for all Bi12MO20 compounds is semiconductor in nature. Similar to other oxides, there is a pronounced hybridization of electronic states between M-site cations and anions in Bi12MO20. Based on the obtained electronic structures, we further calculate the frequency-dependent dielectric function and other optical functions.

Electronic Structures and Optical Properties of CuIn1-XGaXSe2 by First-Principle Calculations

2011 ◽  
Vol 239-242 ◽  
pp. 1304-1308
Author(s):  
Zong Bao Li
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Electronic Structures ◽  
First Principle ◽  
Quaternary Compound ◽  
Double Peak Structure ◽  
First Principle Calculations ◽  
Peak Structure ◽  
Small Band ◽  
Different Content

First-principle calculations on the electronic structures and optical properties of CuIn1-xGaxSe2(x=0, 0.25, 0.5, 0.75 and 1) reveal that CuIn1-xGaxSe2are small band gap materials and the ground state is stabiles from x=0 to 1 while the band-gap of the quaternary compound widen, all of that are in good agreement with the experimental results. We find that the obviously double peak structure of the imaginary of dielectric function centered about from 0.9 to 5.0 while a distinct peak appears at about 2.2eV and a smooth increasing with another peak appearing at about 5.5eV for the different content of Ga appearing in the absorption spectrum, all of which indicate the different band gap for the transition.

Theoretical study on nanostructural modifications of the Si(111) surface

2019 ◽  
Vol 18 (01) ◽  
pp. 1950005
Author(s):  
Yue-Hang Dong ◽  
Xiao-Hui Liu ◽  
Wan-Sheng Su ◽  
Li-Zhen Zhao ◽  
Qing-Jun Zang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Surface Modifications ◽  
Thermal Stabilities ◽  
Functional Theory

Modified Si(111) surface with designed nanostructural modifications including grown pits, nanobars and nanoislands as well as deposited hill-, diamond- and cage-like nanoclusters were studied using density-functional theory (DFT) calculations. The thermal stabilities, electronic structures and optical properties of these various nanostructural modifications of the Si(111) surface were calculated and discussed. The results indicate that the optical absorption of the modified Si(111) surface can be enhanced by these surface modifications especially when depositing diamond-like nanoclusters on the surface.

Electronic structures and optical properties of by first-principle calculations

2010 ◽  
Vol 150 (33-34) ◽  
pp. 1514-1517 ◽  
Author(s):  
Z.B. Li ◽  
X. Wang ◽  
K.L. Yao
Keyword(s):  
Optical Properties ◽  
Electronic Structures ◽  
First Principle ◽  
First Principle Calculations

scholarly journals Comparative Study on Electronic Structure and Optical Properties of α-Fe2O3, Ag/α-Fe2O3 and S/α-Fe2O3

Metals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 424
Author(s):  
Cuihua Zhao ◽  
Baishi Li ◽  
Xi Zhou ◽  
Jianhua Chen ◽  
Hongqun Tang
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Electronic Structures ◽  
Density Functional ◽  
Peak Strength ◽  
Visible Range ◽  
High Symmetry ◽  
Functional Theory ◽  
Optical Absorption Peak ◽  
Calculation Results

The electronic structures and optical properties of pure, Ag-doped and S-doped α-Fe2O3 were studied using density functional theory (DFT). The calculation results show that the structure of α-Fe2O3 crystal changes after Ag and S doping, which leads to the different points of the high symmetry of Ag-doped and S-doped α-Fe2O3 with that of pure α-Fe2O3 in the energy band, as well as different Brillouin paths. In addition, the band gap of α-Fe2O3 becomes smaller after Ag and S doping, and the optical absorption peak shifts slightly toward the short wavelength, with the increased peak strength of S/α-Fe2O3 and the decreased peak strength of Ag/α-Fe2O3. However, the optical absorption in the visible range is enhanced after Ag and S doping compared with that of pure α-Fe2O3 when the wavelength is greater than 380 nm, and the optical absorption of S-doped α-Fe2O3 is stronger than that of Ag-doped α-Fe2O3.

scholarly journals Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti2CoSi: First-Principle Calculations

2018 ◽  
Vol 8 (11) ◽  
pp. 2200 ◽  
Author(s):  
Yu Feng ◽  
Zhou Cui ◽  
Ming-sheng Wei ◽  
Bo Wu ◽  
Sikander Azam
Keyword(s):  
Magnetic Moment ◽  
Electronic Structures ◽  
Magnetic Moments ◽  
Total Magnetic Moment ◽  
First Principle ◽  
Half Metallic ◽  
Heusler Compound ◽  
First Principle Calculations ◽  
Metallic Ferromagnet

Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti2CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti2CoSi lost its SGS property. As TiA atoms (which locate at (0, 0, 0) site) are completely occupied by Fe, the compound converts to half-metallic ferromagnet (HMF) TiFeCoSi. During this SGS→HMF transition, the total magnetic moment linearly decreases as Fe concentration increases, following the Slate–Pauling rule well. When all Co atoms are substituted by Fe, the compound converts to nonmagnetic semiconductor Fe2TiSi. During this HMF→nonmagnetic semiconductor transition, when Fe concentration y ranges from y = 0.125 to y = 0.625, the magnetic moment of Fe atom is positive and linearly decreases, while those of impurity Fe and TiB (which locate at (0.25, 0.25, 0.25) site) are negative and linearly increase. When the impurity Fe concentration reaches up to y = 1, the magnetic moments of Ti, Fe, and Si return to zero, and the compound is a nonmagnetic semiconductor.

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