Defect formation and magnetic properties of carbon-doped ZnO nanowires by the first principles

2013 ◽  
Vol 16 ◽  
pp. 21-28 ◽  
Author(s):  
Li-Bin Shi ◽  
Ming-Biao Li ◽  
Ying Fei
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Defect Formation ◽  
Zno Nanowires ◽  
Carbon Doped ◽  
Doped Zno

DEFECT FORMATION AND MAGNETIC PROPERTIES OF COPPER DOPED ZnO NANOWIRES

2012 ◽  
Vol 26 (13) ◽  
pp. 1250081 ◽  
Author(s):  
LI-BIN SHI
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Defect Formation ◽  
Zno Nanowires ◽  
Energy Calculation ◽  
Generalized Gradient ◽  
Total Energies ◽  
Doped Zno ◽  
P Type

Theoretical calculation based on density functional theory (DFT) and generalized gradient approximation (GGA) has been carried out in studying defect formation energies, ionization energies and magnetic properties of copper doped ZnO nanowires (NW). It is found from formation energy calculation that n-type Cu-doped ZnO NW is non-FM and p-type Cu-doped ZnO NW could be FM. The results show that total energies of FM coupling are lower than those of AFM coupling for majority of 12 configurations, indicating that the FM coupling between Cu atoms is more stable than AFM coupling. The FM stability is interpreted by Cu 3d energy level coupling. In addition, zinc and oxygen vacancies affecting FM coupling is also discussed. It is found that FM coupling can be tuned by zinc and oxygen vacancies.

DEFECT FORMATION AND MAGNETIC PROPERTIES OF Co-DOPED ZnO NANOWIRES

NANO ◽  
2013 ◽  
Vol 08 (02) ◽  
pp. 1350021 ◽  
Author(s):  
LI BIN SHI ◽  
GUO QUAN QI ◽  
YING FEI
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Defect Formation ◽  
Density Functional Method ◽  
Zno Nanowires ◽  
Generalized Gradient ◽  
Surface Sites ◽  
Doped Zno ◽  
Formation Energies ◽  
Co Doped

The defect formation energies and magnetic properties in Co -doped ZnO nanowires (NWs) are studied using the first-principle density functional method within the generalized gradient approximation (GGA) and GGA + U schemes. It is found that Co impurity has lower formation energies in the surface sites, indicating that Co impurity occupies preferably surface sites of NWs. Ferromagnetic (FM) and antiferromagnetic (AFM) coupling are investigated by GGA and GGA + U methods. The results show that the AFM coupling in energy is lower than the FM coupling, which indicates that AFM coupling is more stable. The magnetic properties can be mediated by the vacancies [ VO(B) and VZn(B) ] and interstitials [ IZn(oct) ]. The stability of the FM and AFM can be explained by the Co 3d energy level coupling.

scholarly journals Electronic Structure and Energy Band of IIIA Doped Group ZnO Nanosheets

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Xian-Yang Feng ◽  
Zhe Wang ◽  
Chang-Wen Zhang ◽  
Pei-Ji Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
First Principles ◽  
Energy Band ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Zno Nanosheets ◽  
Doped Zno

The electronic and magnetic properties of IIIA group doped ZnO nanosheets (ZnONSs) are investigated by the first principles. The results show that the band gap of ZnO nanosheets increases gradually along with Al, Ga, and In ions occupying Zn sites and O sites. The configuration of Al atoms replacing Zn atoms is more stable than other doped. The system shows half-metallic characteristics for In-doped ZnO nanosheets.

Sign in / Sign up

Export Citation Format

Share Document