Enhanced photocatalytic activity of α-Bi2O3 with high electron-hole mobility by codoping approach: A first-principles study

2015 ◽  
Vol 358 ◽  
pp. 449-456 ◽  
Author(s):  
Yujie Li ◽  
Fan Yang ◽  
Ying Yu
Keyword(s):  
Photocatalytic Activity ◽  
First Principles ◽  
Hole Mobility ◽  
High Electron ◽  
Electron Hole ◽  
First Principles Study

First-Principles Study on Electronic and Optical Properties in Pr-Doped Anatase TiO2

2014 ◽  
Vol 924 ◽  
pp. 260-268 ◽  
Author(s):  
Hao Chen ◽  
Lan Fang Yao ◽  
Song Lin Yang ◽  
Ya Qin Wang ◽  
Xing Liang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Photocatalytic Activity ◽  
First Principles ◽  
Energy Gap ◽  
Impurity Band ◽  
Anatase Tio2 ◽  
Electron Hole ◽  
Light Region ◽  
Overlap Population ◽  
Calculation Results

The crystal structures, band structures, density of states, charge density, overlap population and optical properties of pure anatase TiO2 and Pr-doped anatase TiO2 were studied by using the plane-wave pseudopotential method based on the first-principles. After Pr doping, the valence band and the conduction band moved down and became dense, energy gap became narrow and a impurity band which consists of Pr 4f states appeared. And the dipole moment got improved, which is good for the separate of the electron-hole pairs. These effectively overcome two huge shortcomings of TiO2. Besides, Pr-doped anatase TiO2 produced more carriers which have good transport properties and the absorption spectra of Pr-O bond appear in the region that the wavelength is longer. The calculation results of optical properties show that the absorption edge occured red shift, which means the photocatalytic activity of anatase TiO2 got remarkable improved during visible-light region. This conforms to the previous analysis. So the photocatalytic activity of anatase TiO2 got remarkable improved after Pr doping.

Hole gas accumulation in Si/Ge core–shell and Si/Ge/Si core–double shell nanowires

Nanoscale ◽  
2018 ◽  
Vol 10 (45) ◽  
pp. 21062-21068 ◽  
Author(s):  
Xiaolong Zhang ◽  
Wipakorn Jevasuwan ◽  
Ken C. Pradel ◽  
Thiyagu Subramani ◽  
Toshiaki Takei ◽  
...  
Keyword(s):  
Hole Mobility ◽  
Core Shell ◽  
High Electron ◽  
Electron Hole ◽  
Vapor Liquid Solid ◽  
Selective Doping ◽  
Sharp Interfaces ◽  
Growth Methods ◽  
Vapor Liquid Solid Growth ◽  
Shell Nanowires

p-Si/i-Ge core–shell and p-Si/i-Ge/p-Si core–double shell nanowires are fabricated using CVD with vapor–liquid–solid growth methods. Selective doping and sharp interfaces between the Si core and the Ge shell are achieved, which can provide a feasible design for realizing high electron (hole) mobility transistors.

Enhanced photocatalytic activity of nonmetal doped monolayer MoSe2 by hydrogen passivation: First-principles study

2018 ◽  
Vol 456 ◽  
pp. 133-139 ◽  
Author(s):  
Yafei Zhao ◽  
Wei Wang ◽  
Can Li ◽  
Yizhe Sun ◽  
Huanfeng Xu ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
First Principles ◽  
Hydrogen Passivation ◽  
First Principles Study

Enhancing photocatalytic activity in monolayer MoS2 by charge compensated co-doping with P and Cl: First principles study

2019 ◽  
Vol 468 ◽  
pp. 94-99 ◽  
Author(s):  
Yafei Zhao ◽  
Yizhe Sun ◽  
Xiaoying Hu ◽  
Jian Tu ◽  
Qinwu Gao ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
First Principles ◽  
Monolayer Mos2 ◽  
Co Doping ◽  
First Principles Study

Enhancing Charge Separation and Photocatalytic Activity of Cubic SrTiO3with Perovskite-Type Materials MTaO3(M=Na, K) for Environmental Remediation: A First-Principles Study

2017 ◽  
Vol 2 (22) ◽  
pp. 6304-6316 ◽  
Author(s):  
Francis Opoku ◽  
Krishna Kuben Govender ◽  
Cornelia Gertina Catharina Elizabet van Sittert ◽  
Penny Poomani Govender
Keyword(s):  
Photocatalytic Activity ◽  
First Principles ◽  
Charge Separation ◽  
Environmental Remediation ◽  
First Principles Study ◽  
Perovskite Type

First-principles Study of the Electron and Hole Mobility in Silicane

2019 ◽  
Author(s):  
Mohammad Mahdi Khatami ◽  
Gautam Gaddemane ◽  
Maarten L. Van de Put ◽  
Massimo V. Fischetti ◽  
Mohammad Kazem Moravvej-Farshi ◽  
...  
Keyword(s):  
First Principles ◽  
Hole Mobility ◽  
First Principles Study

Novel CuBr-assisted graphdiyne synthesis strategy and application for efficient photocatalytic hydrogen evolution

2022 ◽  
Author(s):  
Junke Li ◽  
Mei Li ◽  
Hongying Li ◽  
Zhiliang Jin
Keyword(s):  
Hydrogen Evolution ◽  
Hole Mobility ◽  
High Electron ◽  
Electron Hole ◽  
Photocatalytic Hydrogen Evolution ◽  
Synthesis Strategy ◽  
Narrow Bandgap

As a new allotrope of carbon, graphdiyne (GDY) also shows great potential in photocatalysis based on the characteristics of narrow bandgap and high electron-hole mobility. This work synthesized the GDY-CuBr...

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