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.

Simulation of Absorbing Properties of Co-Doped ZnO Based on Density Functional Theory

2013 ◽  
Vol 846-847 ◽  
pp. 1927-1930
Author(s):  
Teng Li ◽  
Hong Liang Pan ◽  
Shi Liang Yang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Low Frequency ◽  
Theoretical Data ◽  
Functional Theory ◽  
Absorption Frequency ◽  
Frequency Peak ◽  
Doped Zno ◽  
Co Doped

Based on first-principles method of density functional theory, the electronic structures and absorbing properties of pure ZnO system and Co doped ZnO have been calculated. Meanwhile, the relationships between electronic structures and absorbing properties are investigated. The results show that the absorbing properties of Co doped ZnO improved significantly compared to pure ZnO system. Absorption frequency peak moves to low frequency and two absorption band appear at 425.6nm and 802.7nm, combining the absorbing properties of experimental results of Co-doped ZnO. The theoretical results have offered theoretical data for the designing and application of of ZnO which is a new type of wave absorbing material and is subjected to an extensive concern. Meanwhile, the calculated results also enable more precise monitoring and controlling during the growth of ZnO material.

Bandgap control and optical properties of β-Si3N4 by single- and co-doping from a first-principles simulation

2018 ◽  
Vol 32 (14) ◽  
pp. 1850178 ◽  
Author(s):  
Xuefeng Lu ◽  
Xu Gao ◽  
Junqiang Ren ◽  
Cuixia Li ◽  
Xin Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Formation Energy ◽  
Blue Shift ◽  
Functional Theory ◽  
Co Doping ◽  
Charge Density Difference ◽  
Co Doped

Bandgap tailoring of [Formula: see text]-Si3N4 is performed by single and co-doping by using density functional theory (DFT) of PBE functional and plane-wave pseudopotential method. The results reveal that a direct bandgap transfers into an indirect one when single-doped with As element. Also, a considerate decrease of bandgap to 0.221 eV and 0.315 eV is present for Al–P and As–P co-doped systems, respectively, exhibiting a representative semiconductor property that is characteristic for a narrower bandgap. Compared with other doped systems, Al-doped system with formation energy of 2.67 eV is present for a more stable structure. From charge density difference (CDD) maps, it is found that the blue area between co-doped atoms increases, illustrating an enhancement of covalent property for Al–P and Al–As bonds. Moreover, a slightly obvious “Blue shift” phenomenon can be obtained in Al, Al–P and Al–As doped systems, indicating an enhanced capacity of responses to light, which contributes to the insight for broader applications with regard to photoelectric devices.

scholarly journals Annealing effects on the structural and dielectric properties of (Nb + In) co-doped rutile TiO2 ceramics

RSC Advances ◽  
2019 ◽  
Vol 9 (15) ◽  
pp. 8364-8368 ◽  
Author(s):  
Lanling Zhao ◽  
Jun Wang ◽  
Zhigang Gai ◽  
Jichao Li ◽  
Jian Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dielectric Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Annealing Effects ◽  
Co Doped

Density functional theory calculations were conducted to investigate the electronic structures of rutile Ti16O32, Ti13Nb2InO32, and Ti13Nb2InO31 systems.

Fibrous red phosphorene: a promising two-dimensional optoelectronic and photocatalytic material with a desirable band gap and high carrier mobility

2020 ◽  
Vol 22 (24) ◽  
pp. 13713-13720 ◽  
Author(s):  
Yi-Lin Lu ◽  
Shengjie Dong ◽  
Jiesen Li ◽  
Yuanqing Wu ◽  
Lu Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Carrier Mobility ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
High Carrier Mobility ◽  
High Carrier ◽  
Photocatalytic Material

By using density-functional theory, we have systematically investigated the structural stabilities, electronic structures, and optical properties of monolayer fibrous red phosphorene.

Electronic Structures of Vacancy Defective Chiral (6,2) SiC Nanotubes

2017 ◽  
Vol 896 ◽  
pp. 3-8
Author(s):  
Ke Jian Li ◽  
Hong Xia Liu
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Electronic Structures ◽  
Density Functional ◽  
First Principle ◽  
Defect Level ◽  
Functional Theory ◽  
Vacancy Defects ◽  
First Principle Calculations ◽  
Silicon Carbide Nanotubes

Vacancy defects are common defects formed in the syntheses of silicon carbide nanotubes (SiCNTs) and seriously impact the electronic structures of the nanotubes. With first-principle calculations based on density functional theory (DFT), vacancy defective (6,2) SiCNTs are studied. Vacancies form a pair of fivefold and ninefold rings. Carbon vacancy introduces an occupied defect level near the top of the valence band and an unoccupied level in the conduction band. Three defect levels are found in the band gap of the SiCNT with a silicon vacancy. These results are helpful for investigations on SiCNT devices and sensors.

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