Effects of native defects on the electronic structure and photocatalytic activity in anatase TiO2 by first principles calculations

Optik ◽  
2014 ◽  
Vol 125 (13) ◽  
pp. 3145-3149 ◽  
Author(s):  
Chunxia Li ◽  
Suihu Dang ◽  
Caili Zhang ◽  
Liping Wang ◽  
Peide Han
Keyword(s):  
Electronic Structure ◽  
Photocatalytic Activity ◽  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Calculations ◽  
Native Defects

Electronic structure of Gd/N co-doped anatase TiO2 by first-principles calculations

2015 ◽  
Vol 41 (10) ◽  
pp. 13861-13866 ◽  
Author(s):  
S.K. Zheng ◽  
Yi Wu ◽  
Mingju Zhang ◽  
Wenming Li ◽  
Xiaobing Yan
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Calculations ◽  
Co Doped

scholarly journals Doping ofTiO2Polymorphs for Altered Optical and Photocatalytic Properties

2009 ◽  
Vol 2009 ◽  
pp. 1-22 ◽  
Author(s):  
Xiliang Nie ◽  
Shuping Zhuo ◽  
Gloria Maeng ◽  
Karl Sohlberg
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Photocatalytic Activity ◽  
Band Gap ◽  
First Principles ◽  
Photocatalytic Properties ◽  
First Principles Calculations ◽  
The Common ◽  
Qualitative Picture

This paper reviews recent investigations of the influence of dopants on the optical properties ofTiO2polymorphs. The common undoped polymorphs ofTiO2are discussed and compared. The results of recent doping efforts are tabulated, and discussed in the context of doping by elements of the same chemical group. Dopant effects on the band gap and photocatalytic activity are interpreted with reference to a simple qualitative picture of theTiO2electronic structure, which is supported with first-principles calculations.

Role Of Hydrogen And Hydrogen Complexes In Doping Of Gan

1996 ◽  
Vol 423 ◽  
Author(s):  
Jörg Neugebauer ◽  
Chris G. Van de wallei
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
State Of The Art ◽  
Growth Conditions ◽  
Fundamental Difference ◽  
First Principles Calculations ◽  
Native Defects ◽  
In Doping ◽  
And Migration

AbstractWe have calculated electronic structure, energetics and migration for hydrogen and hydrogen complexes in GaN employing state-of-the-art first-principles calculations. Using these results in combination with previous detailed investigations about native defects we have calculated the concentration of hydrogen and dopants for different growth conditions. Our results reveal a fundamental difference in the behavior of hydrogen in p-type and n-type material. In particular, we explain why hydrogen has little effect on donor impurities and why H concentrations are low in n-type GaN. We discuss why hydrogen is beneficial for acceptor incorporation in GaN, and identify the limitations of this process.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

2020 ◽  
Vol 77 (7) ◽  
pp. 587-591
Author(s):  
Rundong Liang ◽  
Xiuwen Zhao ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Xiaobo Yuan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Mn Doped

Effect of native defects and Co doping on ferromagnetism in HfO2: First-principles calculations

2010 ◽  
Vol 32 (7) ◽  
pp. 1298-1302 ◽  
Author(s):  
Chong Han ◽  
Shi-Shen Yan ◽  
Xue-Ling Lin ◽  
Shu-Jun Hu ◽  
Ming-Wen Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Native Defects ◽  
Co Doping
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