Tunable UV Absorption and Mobility of Yttrium-Doped ZnO using First-Principles Calculations

2012 ◽  
Vol 29 (11) ◽  
pp. 117101 ◽  
Author(s):  
Li-Na Bai ◽  
Hai-Ming Sun ◽  
Jian-She Lian ◽  
Qing Jiang
Keyword(s):  
First Principles ◽  
Uv Absorption ◽  
First Principles Calculations ◽  
Doped Zno

First-principles calculations on magnetic property of Cu-doped ZnO tuned by Na and Al dopants

Rare Metals ◽  
2013 ◽  
Vol 34 (1) ◽  
pp. 40-44
Author(s):  
Yan-Kai Wang ◽  
Xiao-Guang Xu ◽  
Hai-Ling Yang ◽  
Cong-Jun Ran ◽  
Yong Jiang
Keyword(s):  
Magnetic Property ◽  
First Principles ◽  
First Principles Calculations ◽  
Doped Zno

First-Principles Study on Co-Doped ZnO with Oxygen Vacancy

2010 ◽  
Vol 154-155 ◽  
pp. 124-129
Author(s):  
Zhen Zhen Weng ◽  
Zhi Gao Huang ◽  
Wen Xiong Lin
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Exchange Interactions ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Ferromagnetic Exchange ◽  
Ferromagnetic Ground State ◽  
Doped Zno ◽  
Co Doped

The interatomic exchange interactions and the electronic structure of Co-doped ZnO with and without oxygen vacancy have been investigated by the first-principles calculations based on density functional theory. It is found that the oxygen vacancy can strengthen the ferromagnetic exchange interaction between Co atoms and might be available for carrier mediation. The oxygen vacancy near to the Co atoms is more favorable for the ferromagnetic ground state.

The effect of sulfur on the electrical properties of S and N co-doped ZnO thin films: experiment and first-principles calculations

2015 ◽  
Vol 17 (26) ◽  
pp. 16705-16708 ◽  
Author(s):  
Wenzhe Niu ◽  
Hongbin Xu ◽  
Yanmin Guo ◽  
Yaguang Li ◽  
Zhizhen Ye ◽  
...  
Keyword(s):  
Thin Films ◽  
Electrical Properties ◽  
First Principles ◽  
Zno Thin Films ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Doped Zno ◽  
P Type ◽  
Co Doped

The S dopants in S–N co-doped ZnO contribute to easier doping and p-type conductivity, as concluded by experiment and calculations.

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