Group III dopant segregation and semiconductor-to-metal transition in ZnO nanowires: a first principles study

RSC Advances ◽  
2013 ◽  
Vol 3 (43) ◽  
pp. 19793 ◽  
Author(s):  
Maojie Xu ◽  
Yaozhong Zhang ◽  
Liangming Wei ◽  
Jing Zhang ◽  
Bingjian Qian ◽  
...  
Keyword(s):  
First Principles ◽  
Zno Nanowires ◽  
Dopant Segregation ◽  
Group Iii ◽  
First Principles Study

Adsorption of gas molecules on group III atoms adsorbed g-C3N4: A first-principles study

Vacuum ◽  
2020 ◽  
Vol 175 ◽  
pp. 109293 ◽  
Author(s):  
Kaifei Bai ◽  
Zhen Cui ◽  
Enling Li ◽  
Yingchun Ding ◽  
Jiangshan Zheng ◽  
...  
Keyword(s):  
First Principles ◽  
Group Iii ◽  
First Principles Study ◽  
Gas Molecules

Comparative first principles study of ZnO doped with group III elements

2016 ◽  
Vol 688 ◽  
pp. 368-375 ◽  
Author(s):  
Mohamed Khuili ◽  
Nejma Fazouan ◽  
Hassna Abou El Makarim ◽  
Ghizlane El Halani ◽  
El Houssine Atmani
Keyword(s):  
First Principles ◽  
Group Iii ◽  
First Principles Study

First-Principles Study of Fe-Doped ZnO Nanowires

2011 ◽  
Vol 28 (12) ◽  
pp. 126102 ◽  
Author(s):  
Fu-Chun Zhang ◽  
Wei-Hu Zhang ◽  
Jun-Tang Dong ◽  
Zhi-Yong Zhang
Keyword(s):  
First Principles ◽  
Zno Nanowires ◽  
First Principles Study ◽  
Doped Zno

scholarly journals Piezoelectricity in ZnO nanowires: A first-principles study

2006 ◽  
Vol 89 (22) ◽  
pp. 223111 ◽  
Author(s):  
H. J. Xiang ◽  
Jinlong Yang ◽  
J. G. Hou ◽  
Qingshi Zhu
Keyword(s):  
First Principles ◽  
Zno Nanowires ◽  
First Principles Study

First-principles study of the electronic and optical properties of ZnO nanowires

2009 ◽  
Vol 18 (6) ◽  
pp. 2508-2513 ◽  
Author(s):  
Zhang Fu-Chun ◽  
Zhang Zhi-Yong ◽  
Zhang Wei-Hu ◽  
Yan Jun-Feng ◽  
Yong Jiang-Ni
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Zno Nanowires ◽  
Electronic And Optical Properties ◽  
First Principles Study

Size Effect of Piezoelectricity in ZnO Nanowires: A First-Principles Study

2015 ◽  
Vol 645-646 ◽  
pp. 275-280
Author(s):  
Chuan Qion Qin ◽  
You Song Gu ◽  
Xu Sun ◽  
Chen Li ◽  
Yue Zhang
Keyword(s):  
Density Functional Theory ◽  
Size Effect ◽  
First Principles ◽  
Size Effects ◽  
Density Functional ◽  
Piezoelectric Properties ◽  
Zno Nanowires ◽  
New Method ◽  
Functional Theory ◽  
First Principles Study

Piezoelectric properties of ZnO nanowires orientated along [0001] are investigated via density functional theory (DFT). A new method to calculate the volume of nanowires was proposed, which is crucial to the value of piezoelectric coefficients. Results show that the axial effective piezoelectric coefficients are 29.99 Cm-2, 25.93 Cm-2, 22.82 Cm-2 for ZnO nanowires with diameters of about 0.6 nm, 1.2 nm, 1.8 nm, which are considerably larger than that of the bulk (20.19Cm-2). It is found that the change in volume during the strain played a dominated role in size effects. This work helps to gain a deeper understanding of the piezoelectric size effects in ZnO nanowires.

Sign in / Sign up

Export Citation Format

Share Document