Investigation on the electronic structures and optical performances of Si–S codoped anatase TiO 2 by first-principles calculation

2016 ◽  
Vol 380 (16) ◽  
pp. 1462-1468 ◽  
Author(s):  
S.W. Zhou ◽  
P. Peng ◽  
J. Liu ◽  
Y.H. Tang ◽  
B. Meng ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation

Electronic and optical properties of hydrogen-terminated biphenylene nanoribbon：a first-principles study

2021 ◽  
Author(s):  
Hong Shen ◽  
Riyi Yang ◽  
Kun Xie ◽  
Zhiyuan Yu ◽  
Yuxiang Zheng ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation ◽  
Electronic And Optical Properties ◽  
First Principles Study

The electronic structures and optical properties of novel 2D biphenylene and hydrogen-terminated nanoribbons of different widths which are cut from a layer of biphenylene were explored by first-principles calculation. The...

First-Principles Study on Elastic Anomalies in Ag/Al Multilayers

2007 ◽  
Vol 345-346 ◽  
pp. 959-962
Author(s):  
Yusuke Kinoshita ◽  
Yoshitaka Umeno ◽  
Takayuki Kitamura
Keyword(s):  
Electronic Structure ◽  
Elastic Constant ◽  
First Principles ◽  
Electronic Structures ◽  
Interplanar Spacing ◽  
First Principles Calculation ◽  
Mixing Rule ◽  
Modulation Period ◽  
The Difference ◽  
Elastic Anomalies

Using the first-principles calculation, the elastic constant C44 of Ag/Al multilayers with different modulation periods from 0.43 nm to 2.27 nm has been evaluated in order to examine the effect of atomic and electronic structures on it. With increasing modulation period, C44 decreases and becomes close to that obtained by the conventional mixing rule, however, the difference of 8 % still remains at the modulation period of 2.27 nm. As C44 correlates with the average interplanar spacing, the decrease of C44 can be explained by the decrease of the charge density in the stacking direction due to the increase of the average interplanar spacing. The difference in the electronic structure is included in the effect of atomic structure.

First-principles calculation of electronic structures and hyperfine interactions for muonium centers in ZnO

2003 ◽  
Vol 326 (1-4) ◽  
pp. 133-138 ◽  
Author(s):  
H. Li ◽  
T.M. Briere ◽  
K. Shimomura ◽  
R. Kadono ◽  
K. Nishiyama ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Hyperfine Interactions ◽  
First Principles Calculation

First-principles calculation of electronic structures and optical properties of wurtzite InxAl1−xN alloys

2008 ◽  
Vol 403 (10-11) ◽  
pp. 1666-1672 ◽  
Author(s):  
Q.Y. Chen ◽  
M. Xu ◽  
H.P. Zhou ◽  
M.Y. Duan ◽  
W.J. Zhu ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation

Investigation of Electronic Structures of F-Doped TiO2 by First-Principles Calculation

2009 ◽  
Vol 620-622 ◽  
pp. 647-650 ◽  
Author(s):  
Ying Cui ◽  
Hao Du ◽  
Li Shi Wen
Keyword(s):  
Photocatalytic Activity ◽  
First Principles ◽  
Electronic Structures ◽  
Lower Energy ◽  
Anatase Tio2 ◽  
First Principles Calculation ◽  
Visible Light Region ◽  
Doped Tio2 ◽  
Light Region ◽  
Calculation Results

F-doped TiO2 has exhibited superior photocatalytic activity. However, its electronic structures and photocatalysis mechanism are still unclear. In the present work, the structural optimization and electronic structure of F-doped anatase TiO2 have been investigated by means of the first-principles pseudopotential total energy method. It has been demonstrated that F doping would modify the valence band at the lower energy direction in the F-doped TiO2. Calculation results confirm that doping of fluorine would not shift the absorption edge into the visible light region. Instead, we attributed its photocatalytic activity to the enhancement of the oxidative power of F-doped TiO2.

scholarly journals Electronic structures and magnetic properties of transition metal doped CsPbI-=SUB=-3-=/SUB=- perovskite compounds by first-principles calculation -=SUP=-*-=/SUP=-

2019 ◽  
Vol 61 (6) ◽  
pp. 1150
Author(s):  
Atsushi Suzuki ◽  
Takeo Oku
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Chemical Shifts ◽  
First Principles Calculation ◽  
Spin Interaction ◽  
Coordination Structure ◽  
Electron Field ◽  
Metal Doped ◽  
Photovoltaic Solar Cells

AbstractTransition metal doped cesium lead halide (CsPbI_3) perovskite compounds were studied for application in photovoltaic solar cells. Electronic structures, chemical shifts of ^207Pb and ^127I-NMR, vibration modes in infrared and Raman spectra of transition metals (Mn^2+, Fe^2+ or Cu^2+)-doped CsPbI_3 perovskite compounds were studied by the first-principles calculation using density functional theory. The CsPb(Fe)I_3 perovskite crystals had a slight perturbation of crystal field in the coordination structure. The electron density distribution was delocalized on the 5 p orbital of I atom, the 3 d orbital of Fe atom and the 6 p orbital of Pb atom. The first excited process was based on ligand metal charge transfer from the 5 p orbital on I atom to the 3 d orbital of Fe atom. The chemical shifts of ^127I-NMR were associated with the electron correlation of electron-nuclear spin interaction and nuclear quadrupole interactions based on electron field graduate. The asymmetric vibrations of Pb–I bonds stretching mode related to electron conductivity with scattering of the carrier diffusion as phonon effectiveness. The slight perturbation of the coordination structure in the CsPb(Fe)I_3 perovskite crystal will improve the photovoltaic and optical properties.

scholarly journals Effects of Doped Elements (Si, Cr, W and Nb) on the Stability, Mechanical Properties and Electronic Structures of MoAlB Phase by the First-Principles Calculation

Materials ◽  
2020 ◽  
Vol 13 (19) ◽  
pp. 4221
Author(s):  
Yongxin Jian ◽  
Zhifu Huang ◽  
Yu Wang ◽  
Jiandong Xing
Keyword(s):  
Mechanical Properties ◽  
Chemical Bonding ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Formation Enthalpy ◽  
First Principles Calculation ◽  
Elemental Doping ◽  
The Stability ◽  
W Doping

First-principles calculations based on density functional theory (DFT) have been performed to explore the effects of Si, Cr, W, and Nb elements on the stability, mechanical properties, and electronic structures of MoAlB ternary boride. The five crystals, with the formulas of Mo4Al4B4, Mo4Al3SiB4, Mo3CrAl4B4, Mo3WAl4B4, and Mo3NbAl4B4, have been respectively established. All the calculated crystals are thermodynamically stable, according to the negative cohesive energy and formation enthalpy. By the calculation of elastic constants, the mechanical moduli and ductility evolutions of MoAlB with elemental doping can be further estimated, with the aid of B/G and Poisson’s ratios. Si and W doping cannot only enhance the Young’s modulus of MoAlB, but also improve the ductility to some degree. Simultaneously, the elastic moduli of MoAlB are supposed to become more isotropic after Si and W addition. However, Cr and Nb doping plays a negative role in ameliorating the mechanical properties. Through the analysis of electronic structures and chemical bonding, the evolutions of chemical bondings can be disclosed with the addition of dopant. The enhancement of B-B, Al/Si-B, and Al/Si-Mo bondings takes place after Si substitution, and W addition apparently intensifies the bonding with B and Al. In this case, the strengthening of chemical bonding after Si and W doping exactly accounts for the improvement of mechanical properties of MoAlB. Additionally, Si doping can also improve the Debye temperature and melting point of the MoAlB crystal. Overall, Si element is predicted to be the optimized dopant to ameliorate the mechanical properties of MoAlB.

Sign in / Sign up

Export Citation Format

Share Document