Dilute Magnetic Semiconductors: ab initio Studies of V doped ZnO

Dunne, Peter; Uhlemann, Margitta; Gebert, A.; Schultz, L.

doi:10.1149/1.3701530

ECS Trans.

2012

DOI: 10.1149/1.3701530

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Dilute Magnetic Semiconductors: ab initio Studies of V doped ZnO

Peter Dunne

Margitta Uhlemann

A. Gebert

et al.

Abstract: Density functional theory calculations were performed on bulk and V-doped ZnO. Electronic correlations on the O 2p band were introduced using a Hubbard Hamiltonian (DFT + Ud + Up). An excellent agreement was found between the calculated electronic and crystallographic structure and the experimental values for bulk ZnO. The band gap was found to be 3.4 eV, with a lattice parameter error of < 1%. Antiferromagnetic and ferromagnetic ground states were found to coexist in V-doped ZnO, with little site preferenc… Show more

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2014

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References 55 publications

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First principles study of the effect of high V doping on the optical band gap and absorption spectrum of ZnO

Guo¹,

Hou²,

Zhao³

et al. 2014

Acta Phys. Sin.

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Nowadays, the studies on optical band gap and absorption spectrum of V doped ZnO have presented two distinctly different experimental results, that is, the blue shift increases and decreases when the mole fraction of impurity increases in a range from 0.0417 to 0.0625. To solve this contradiction, according to the first-principles plane-wave ultrasoft pseudopotential of the density functional theory, we set up models for a pure ZnO cell and two supercells of Zn1-xVxO (x=0.0417, 0.0625) to calculate the total density of state, partial density of state, magnetism and absorption spectrum through using the method of GGA+U. The calculation results indicate that with the doping amount increasing from 2.083 at% to 3.125 at%, the magnetic moment of doping system increases and magnetism augments, too. Moreover, the volume of doping system increases, the total energy decreases and the formation energy becomes lower, thereby making the system more stable. Meanwhile, its optical band gap becomes wider, and the absorption spectrum shifts toward low energy. The calculation results are consistent with the experimental data.

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First principles study of the effect of high V doping on the optical band gap and absorption spectrum of ZnO

Guo¹,

Hou²,

Zhao³

et al. 2014

Acta Phys. Sin.

View full text Add to dashboard Cite

show abstract

Effects of V-heavy-doped ZnO on electric conductivity performance and absorption spectrum

侯清玉¹,

吕致远²,

赵春旺³

2014

Acta Phys. Sin.

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Nowadays, in the reports of V-heavy-doped ZnO, when the doping moles of V in the range of 0.03125 to 0.04167, there is a current controversy between the two experimental results, i.e. the conductivity may be increased or decreased as the doping content increases. To solve this contradiction, the undoped and the two different concentrations of heavy-doped V atoms in Zn1-xVxO(x=0.03125, 0.04167) compounds have been set up based on the first-principles plane wave ultra-soft pseudo potential method of density functional theory in this paper, then all three compunds are geometrically optimized, and on this basis the GGA+U method is adopted to calculate the band structures, density of states, and the absorption spectrum. Results reveal that when the doping mole of V is in the range of 0.03125 to 0.04167, the volume doped system of the is increased as the total energy decreases; as the doping mole of V increases, the formation energy is reduced, the doping system is more stable, and the relative electronic concentration decreases, the migration rate and the conductivity are reduced; as the optical band gap is enlarged, the absorption spectrum blue shift is more significant. There are in agreement with the experimental results.

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Dilute Magnetic Semiconductors: ab initio Studies of V doped ZnO

Cited by 2 publications

References 55 publications

First principles study of the effect of high V doping on the optical band gap and absorption spectrum of ZnO

First principles study of the effect of high V doping on the optical band gap and absorption spectrum of ZnO

Effects of V-heavy-doped ZnO on electric conductivity performance and absorption spectrum

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