Theoretical Study on the Point Defects in N-Doped Anatase TiO2

2008 ◽  
Vol 53 (9(4)) ◽  
pp. 2292-2298 ◽  
Author(s):  
Fei Pei ◽  
Song Wu ◽  
Gang Wang ◽  
Ming Xu ◽  
Song-You Wang ◽  
...  
Keyword(s):  
Point Defects ◽  
Theoretical Study ◽  
Anatase Tio2

scholarly journals Theoretical study of native point defects on anatase TiO2 (101) surface

2008 ◽  
Vol 57 (5) ◽  
pp. 3120
Author(s):  
Ma Xin-Guo ◽  
Jiang Jian-Jun ◽  
Liang Pei
Keyword(s):  
Point Defects ◽  
Theoretical Study ◽  
Anatase Tio2 ◽  
Native Point Defects

Theoretical Study of Adsorption of Ag Clusters on the Anatase TiO2(100) Surface

2011 ◽  
Vol 115 (35) ◽  
pp. 17368-17377 ◽  
Author(s):  
Aliaksei S. Mazheika ◽  
Thomas Bredow ◽  
Vitaly E. Matulis ◽  
Oleg A. Ivashkevich
Keyword(s):  
Theoretical Study ◽  
Anatase Tio2 ◽  
Ag Clusters

A THEORETICAL STUDY OF POINT DEFECTS IN ZIRCONIA – SILICON INTERFACES

2006 ◽  
Vol 16 (01) ◽  
pp. 389-396
Author(s):  
Masashi Nakatomi ◽  
Koichi Yamashita
Keyword(s):  
Point Defects ◽  
Density Functional ◽  
Theoretical Study ◽  
Gate Dielectrics ◽  
Cell Model ◽  
Interstitial Oxygen ◽  
Super Cell ◽  
Defect Levels ◽  
Silicon Interface ◽  
Oxygen Atoms

We present a theoretical study on the point defects in ZrO 2–silicon interfaces using molecular dynamics (MD) calculations. A super-cell model that contains 9 atomic layers of silicon and 9 atomic layers of ZrO 2 was used for the simulation. Three atomic layers containing 17 oxygen atoms, eight silicon atoms, and nine Zr atoms were used to simulate the ZrO 2–silicon interface. We then performed density functional theory (DFT) with plane-wave basis to calculate the interface band structure. Results demonstrate that the stretched Zr – O bonds at the interface would produce some defect levels in the band gap. Particularly, the defect levels originated from the interstitial oxygen atoms are located close to the bottom of the ZrO 2 conduction band and hence it will affect the electrical properties of the gate dielectrics.

Theoretical Study of Optical Properties of Native Point Defects in α-Al2O3

2014 ◽  
Vol 156 (1) ◽  
pp. 79-85 ◽  
Author(s):  
Teeraphat Watcharatharapong ◽  
Jiraroj T-Thienprasert ◽  
Sukit Limpijumnong
Keyword(s):  
Optical Properties ◽  
Point Defects ◽  
Theoretical Study ◽  
Native Point Defects ◽  
Α Al2o3

Theoretical study on the electronic and optical properties of (N, Fe)-codoped anatase TiO2 photocatalyst

2011 ◽  
Vol 509 (20) ◽  
pp. 6067-6071 ◽  
Author(s):  
Lichao Jia ◽  
Congcong Wu ◽  
Song Han ◽  
Nian Yao ◽  
Yuanyuan Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
Theoretical Study ◽  
Anatase Tio2 ◽  
Tio2 Photocatalyst ◽  
Electronic And Optical Properties
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