Structural and Electronic Structure of SnO2 by the First-Principle Study

2012 ◽  
Vol 725 ◽  
pp. 265-268 ◽  
Author(s):  
Minoru Oshima ◽  
Kenji Yoshino
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Valence Band ◽  
Conduction Band ◽  
Valence Band Maximum ◽  
First Principle ◽  
Band Maximum ◽  
First Principle Calculations ◽  
Calculation Results ◽  
Good Agreement

We performed first-principle calculations to investigate the effects of F, Cl and Sb impurities on the electronic properties of SnO2. We obtained, firstly, the electronic structure of SnO2, a valence band maximum of SnO2is an O 2p orbital and a conduction band minimum was an antibonding Sn 5s and O 2p orbitals dominantly. Secondly, those impurites doped SnO2was obtained the electronic structure. The F, Cl and Sb impurities as n-type dopants exhibited shallow donors. This calculation results were in good agreement with our prvious experiment that we obtained the low resistivity SnO2.

First-principle calculation of the electronic structure, DOS and effective mass TlInSe2

2017 ◽  
Vol 31 (14) ◽  
pp. 1750155 ◽  
Author(s):  
N. A. Ismayilova ◽  
G. S. Orudzhev ◽  
S. H. Jabarov
Keyword(s):  
Electronic Structure ◽  
Effective Mass ◽  
Valence Band ◽  
Conduction Band ◽  
Density Of States ◽  
Valence Band Maximum ◽  
First Principle ◽  
Band Maximum ◽  
Effective Masses ◽  
Structure Density

The electronic structure, density of states (DOS), effective mass are calculated for tetragonal TlInSe2 from first principle in the framework of density functional theory (DFT). The electronic structure of TlInSe2 has been investigated by Quantum Wise within GGA. The calculated band structure by Hartwigsen–Goedecker–Hutter (HGH) pseudopotentials (psp) shows both the valence band maximum and conduction band minimum located at the T point of the Brillouin zone. Valence band maximum at the T point and the surrounding parts originate mainly from 6s states of univalent Tl ions. Bottom of the conduction band is due to the contribution of 6p-states of Tl and 5s-states of In atoms. Calculated DOS effective mass for holes and electrons are [Formula: see text], [Formula: see text], respectively. Electron effective masses are fairly isotropic, while the hole effective masses show strong anisotropy. The calculated electronic structure, density of states and DOS effective masses of TlInSe2 are in good agreement with existing theoretical and experimental results.

scholarly journals (112) Surface of CuInSe2Thin Films with Doped Cd Atoms

2015 ◽  
Vol 2015 ◽  
pp. 1-7
Author(s):  
Bo Yin ◽  
Chaogang Lou
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Valence Band ◽  
Electronic Structures ◽  
Formation Energy ◽  
Valence Band Maximum ◽  
Band Maximum ◽  
Doping Behavior

The doping behavior of Cd atoms in the CuInSe2thin films and their influences on electronic structures are investigated. The doped Cd atoms replace Cu atoms and prefer to stay at the (112) surface of the thin films. They combine with Cu vacancies to form defect pairs due to low formation energy. The Cd atom does not by itself modify significantly the electronic structure of the surface, but the defect pairs have important influences. They result in a down shift of valence band maximum and form a hole barrier at the surface, which can prevent holes from reaching the surface and reduce the recombination of carriers.

First-Principles Calculations on the Electronic Structure of ZnO Nanowires

2012 ◽  
Vol 198-199 ◽  
pp. 23-27
Author(s):  
Nan Zhang ◽  
Hong Sheng Zhao ◽  
Dong Yang ◽  
Wen Jie Yan
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Valence Band ◽  
Conduction Band ◽  
First Principles ◽  
Density Functional ◽  
Valence Band Maximum ◽  
Zno Nanowires ◽  
Cross Sectional ◽  
Quantum Size

Based upon the density functional theory (DFT) in this paper, the first-principles approach is used to study the electronic structure of different cross-sectional diameters of ZnO [0001] nanowires of wurtzite structure. The results show that ZnO [0001] nanowires have a wide direct band gap. Located in the G-point of the Brillouin zone the conduction band minimum and valence band maximum are relatively smooth. The conduction band is mainly composed of Zn 4s and Zn 4p states, and the valence band is composed of Zn 3d and O 2p states. The effective mass of conduction band electrons and valence band holes are large while their mobility is very low which show that conductive ability of pure defect-free [0001] ZnO nanowires is weak. Along with the increase of the cross-sectional diameters, the band gap gradually decreases that indicates quantum size effects are obvious in the nano size range.

First-Principle Study of Structural and Electronic Properties of Ti-Doped SnO2

2013 ◽  
Vol 634-638 ◽  
pp. 2545-2549 ◽  
Author(s):  
Jing Kai Yang ◽  
Hong Li Zhao ◽  
Yan Zhu ◽  
Li Ping Zhao ◽  
Jian Li
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
First Principle ◽  
Generalized Gradient ◽  
Functional Theory ◽  
First Principle Calculations ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory ◽  
Structural And Electronic Properties ◽  
Calculation Results

The structural and electronic properties of Ti-doped SnO2with 6.25 at.% are investigated with the first principle calculations based on the density functional theory within the generalized gradient approximation. The calculation results indicate that the crystal structure of Sn0.9375Ti0.0625O2possesses a smaller volume; the bond length of Ti-O is shorter than that of Sn-O; the relative angle θ change value of Sn-O-Sn→Ti-O-Ti is about 1.07%. Ti-O bond possesses more covalent ingredient and stronger bond energy than Sn-O bond. After the replacement of one Ti atom, O atom bonded with Ti atom possessed fewer electrons, the ratio of charges possessed by Ti atom and O atom dose not agree with the stoichiometry of compound, create more holes at the top of VB of Sn0.9375Ti0.0625O2, and lead to the increase of the conductivity.

Electronic structure of the Peierls compound K0.9Mo6O17

2002 ◽  
Vol 12 (9) ◽  
pp. 95-96
Author(s):  
H. Guyot ◽  
H. Balaska ◽  
J. Marcus
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Valence Band ◽  
Conduction Band ◽  
Room Temperature ◽  
Two Dimensional ◽  
Conduction Electrons ◽  
Peierls Transition ◽  
Good Agreement

The purple potassium bronze of molybdenum is a quasi two-dimensional compound showing a Peierls transition at 120 K. This transition is driven by the properties of the conduction electrons. In order to confirm the nature of the transition, we have investigated at room temperature the electronic structure of this oxide and established its band structure in the ΓK direction. A weak conduction band is detected, well separated from the valence band by a depleted region. The valence band shows several structures attributed to oxygen-type states and to the K3p shallow core level. The structures of the conduction band reveal the presence of at least two bands crossing the Fermi level, in relatively good agreement with the calculated band structure.

scholarly journals 3-Mercaptopropionic/3-Mercaptoisobutyric Acids Used as Novel Selective Depressants for Improved Flotation of Chalcopyrite from Galena

Minerals ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 258
Author(s):  
Ruohua Liu ◽  
Rui Xu ◽  
Li Wang ◽  
Feng Jiang ◽  
Jiao Jin ◽  
...  
Keyword(s):  
Sulfide Mineral ◽  
Binding Energies ◽  
Mercaptoacetic Acid ◽  
First Principle ◽  
Mineral Surfaces ◽  
Mercaptopropionic Acid ◽  
First Principle Calculations ◽  
Calculation Results ◽  
Better Than ◽  
Good Agreement

The selective separation of chalcopyrite from galena (lead sulfide) through the flotation method is still a challenging task in the field of mineral engineering. Mercaptoacetic acid, though a common depressant of many gangue (commercially worthless) minerals, has shown to be less selective in the flotation separation of chalcopyrite and galena. This resent study therefore systematically investigated the selectivity of different mercapto acids (especially three types: 3-mercaptopropionic acid, 3-mercaptoisobutyric acid and mercaptoacetic acid) on the separation of chalcopyrite and galena by making the use of flotation experiments and first principle calculations. The calculation results demonstrated that the sulfhydryl and carboxyl groups existing on the molecular structure of three mercapto acids are the reactive and chelating centers to metal ions on sulfide mineral surfaces. Mercapto acids have higher binding energies to Cu2+ by 300–400 kJ/mol compared to Pb2+, indicating a higher affinity towards chalcopyrite. The order of reactivity and chelating ability noted was as follows: 3-mercaptopropionic acid > 3-mercaptoisobutyric acid > mercaptoacetic acid. Flotation results further showed that the selectivity of 3-mercaptopropionic acid or 3-mercaptoisobutyric acid was better than mercaptoacetic acid. The good agreement between the first principle calculations and the flotation results demonstrated that the former reagent could be served as a most selective depressant in the improved flotation separation of chalcopyrite and galena.

Co-doping of magnesium with indium in nitrides: first principle calculation and experiment

RSC Advances ◽  
2016 ◽  
Vol 6 (6) ◽  
pp. 5111-5115 ◽  
Author(s):  
Zhiqiang Liu ◽  
Binglei Fu ◽  
Xiaoyan Yi ◽  
Guodong Yuan ◽  
Junxi Wang ◽  
...  
Keyword(s):  
Valence Band ◽  
Valence Band Maximum ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Band Maximum ◽  
Co Doping ◽  
P Type

The valence band maximum could be modified by specific states coupling, thus improving the p-type dopability in In–Mg co-doping GaN.

Electronic Structure and Optical Properties of SiC Nanotube Material with Silicon Antisite Defect

2012 ◽  
Vol 625 ◽  
pp. 230-234
Author(s):  
Ke Jian Li ◽  
Jiu Xu Song ◽  
Hong Xia Liu
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Conduction Band ◽  
Antisite Defect ◽  
Optical Devices ◽  
First Principle ◽  
Defect Level ◽  
First Principle Calculations ◽  
Dielectric Peak ◽  
Sic Nanotube

Based on first-principle calculations, electronic structure and optical properties of a single-walled zigzag SiC nanotube with silicon antisite defect have been investigated. This defect results in the formation of a bump in the surface of the nanotube. No defect energy level is formed in its band gap, which is originated from the resonance between the defect level and conduction band resulting in the defect level entering its conduction band. The most primary dielectric peak in dielectric function parallel to the axis of the nanotube is depressed, while the first peak perpendicular to its axis is enhanced. These results are meaningful for investigations on SiCNT electronic and optical devices.

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