Magnetic coupling properties of mn-doped ZnO nanowires: First-principles calculations

Based on the density functional theory, we study the magnetic coupling properties of Mn-doped ZnO nanowires. For the nanowires with passivated surfaces, the antiferromagnetic state is found and the Mn atoms have a clustering tendency. When the distance between two Mn atoms is large, the system energetically favors the paramagnetic or spin-glass state. For the nanowires with unpassivated surfaces, the ferromagnetic (FM) coupling states appear between the two nearest Mn atoms, and the zinc vacancies can further stabilize the FM states between them. The electrons with enough concentration possibly mediate the FM coupling due to the negative exchange splitting of conduction band minimum induced by the s-d coupling, which could be useful in nanomaterial design for spintronics. (C) 2008 American Institute of Physics.

First-principles study of native defects in rutile TiO2

Native point defects in the rutile TiO2 are studied via first-principles pseudopotential calculations. Except for the two antisite defects, all the native point defects have low formation energies. Under the Ti-rich growth condition, high concentrations of titanium interstitials and oxygen vacancies would form spontaneously in p-type samples; whereas high concentrations of titanium vacancies would form spontaneously in n-type samples regardless of the oxygen partial pressure. (c) 2007 Elsevier B.V. All rights reserved.

Enhancement of conductivity and transmittance of ZnO films by post hydrogen plasma treatment

We studied the effects of hydrogen plasma treatment on the electrical and optical properties of ZnO films deposited by radio frequency magnetron sputtering. It is found that the ZnO H film is highly transparent with the average transmittance of 92% in the visible range. Both carrier concentration and mobility are increased after hydrogen plasma treatment, correspondingly, the resistivity of the ZnO H films achieves the order of 10(-3) cm. We suggest that the incorporated hydrogen not only passivates most of the defects and/or acceptors present, but also introduces shallow donor states such as the V-O-H complex and the interstitial hydrogen H-i. Moreover, the annealing data indicate that H-i is unstable in ZnO, while the V-O-H complex remains stable on the whole at 400 degrees C, and the latter diffuses out when the annealing temperature increases to 500 degrees C. These results make ZnO H more attractive for future applications as transparent conducting electrodes.

Ordered Zinc Antimonate Nanoisland Attachment and Morphology Control of ZnO Nanobelts by Sb Doping

Hierarchical heterostructures of zinc antimonate nanoislands on ZnO nanobelts were prepared by simple annealing of the polymeric precursor. Sb can promote the growth of ZnO nanobelts along the [552] direction because of the segregation of Sb dopants on the +(001) and (110) surfaces of ZnO nanobelts. Furthermore, the ordered nanoislands of toothlike ZnSb2O6 along the [001](ZnO) direction and rodlike Zn7Sb2O12 along the [110](ZnO) direction can be formed because of the match relation of the lattice and polar charges between ZnO and zinc antimonate. The incorporation of Sb in a ZnO lattice induces composition fluctuation, and the growth of zinc antimonate nanoislands on nanobelt sides induces interface fluctuation, resulting in dominance of the bound exciton transition in the room temperature near-band-edge (NBE) emission at relatively low excitation intensity. At high excitation intensity, however, Auger recombination makes photogenerated electrons release phonon and relax from the conduction band to the trap states, causing the NBE emission to gradually saturate and redshift with increasing excitation intensity. The green emission more reasonably originates from the recombination of electrons in shallow traps with doubly charged V-O** oxygen vacancies. Because a V-O** center can trap a photoactivated electron and change to a singly charged oxygen vacancy V-O* state, its emission intensity exhibits a maximum with increasing excitation intensity.

Possible origin of ferromagnetism in undoped anatase TiO2

Using first-principles electronic structure calculations we find that the titanium vacancy and divacancy may be responsible for the unexpected ferromagnetism in undoped anatase TiO2. An isolated titanium vacancy produces a magnetic moment of 3.5 mu(B), and an isolated titanium divacancy produces a magnetic moment of 2.0 mu(B). The origin of the collective magnetic moments is the holes introduced by the titanium vacancy or divacancy in the narrow nonbonding oxygen 2p(pi) band. At the center of the divacancy, an O-2 dimer forms during the relaxation, which lowers the total energy of the system and leads to the decrease in the total magnetic moment due to a hole compensation mechanism. For both the two native defects, the ferromagnetic state is more stable than the antiferromagnetic state.

Synthesis and characterization of well-aligned Zn1-xMgxO nanorods and film by metal organic chemical vapor deposition

Well-aligned Zn1-xMgxO nanorods and film with Mg-content x from 0 to 0.051 have been successfully synthesized by metal organic chemical vapor deposition (MOCVD) without any catalysts. The characterization results showed that the diameters and lengths of the nanorods were in the range of 20-80 nm and 330-360 nm, which possessed wurtzite structure with a c-axis growth direction. As the increase of Mg precursor flows into the growth chamber, the morphology of Zn1-xMgxO evolves from nanorods to a film with scale-like surface and the height of the nanorods and the film was almost identical, it is suggested that the growth rate along the c-axis was hardly changed while the growth of six equivalent facets of the type {1 0 (1) over bar 0} of the Zn1-xMgxO has been improved. Photoluminescence and Raman spectra show that the products have a good crystal quality with few oxygen vacancies. With the Mg incorporation, multiple-phonon scattering become weak and broad, and the intensities of all observed vibrational modes decrease. And the ultraviolet near-band-edge emission shows a clear blueshift (x=0.051, as much as 90 meV) and slightly broadening compared with that of pure ZnO nanorods. (C) 2008 Elsevier B.V. All rights reserved.

Controlling electronic structures by irradiation in single-walled SiC nanotubes: a first-principles molecular dynamics study

Using first-principles molecular dynamics simulations, the displacement threshold energy and defect configurations are determined in SiC nanotubes. The simulation results reveal that a rich variety of defect structures (vacancies, Stone-Wales defects and antisite defects) are formed with threshold energies from 11 to 64 eV. The threshold energy shows an anisotropic behavior and exhibits a dramatic decrease with decreasing tube diameter. The electronic structure can be altered by the defects formed by irradiation, which suggests that the electron irradiation may be a way to use defect engineering to tailor electronic properties of SiC nanotubes.

Nitrogen defects and ferromagnetism in Cr-doped dilute magnetic semiconductor AlN from first principles

High Curie temperature of 900 K has been reported in Cr-doped AlN diluted magnetic semiconductors prepared by various methods, which is exciting for spintronic applications. It is believed that N defects play important roles in achieving the high-temperature ferromagnetism in good samples. Motivated by these experimental advances, we use a full-potential density-functional-theory method and supercell approach to investigate N defects and their effects on ferromagnetism of (Al,Cr)N with N vacancies (V-N). We investigate the structural and electronic properties of V-N, single Cr atom, Cr-Cr atom pairs, Cr-V-N pairs, and so on. In each case, the most stable structure is obtained by comparing different atomic configurations optimized in terms of the total energy and the force on every atom, and then it is used to calculate the defect formation energy and study the electronic structures. Our total-energy calculations show that the nearest substitutional Cr-Cr pair with the two spins in parallel is the most favorable and the nearest Cr-V-N pair makes a stable complex. Our formation energies indicate that V-N regions can be formed spontaneously under N-poor condition because the minimal V-N formation energy equals -0.23 eV or Cr-doped regions with high enough concentrations can be formed under N-rich condition because the Cr formation energy equals 0.04 eV, and hence real Cr-doped AlN samples are formed by forming some Cr-doped regions and separated V-N regions and through subsequent atomic relaxation during annealing. Both of the single Cr atom and the N vacancy create filled electronic states in the semiconductor gap of AlN. N vacancies enhance the ferromagnetism by adding mu(B) to the Cr moment each but reduce the ferromagnetic exchange constants between the spins in the nearest Cr-Cr pairs. These calculated results are in agreement with experimental observations and facts of real Cr-doped AlN samples and their synthesis. Our first-principles results are useful to elucidate the mechanism for the ferromagnetism and to explore high-performance Cr-doped AlN diluted magnetic semiconductors.

Defects in GaSb studied by coincidence Doppler broadening measurements

Undoped, Zn-doped and Te-doped GaSb with different concentrations were investigated by positron lifetime spectroscopy (PAS) and the Doppler broadening technique. Detection sensitivity of the latter technique was improved by using a second Ge-detector for the coincident detection of the second annihilation photon. PAS measurement indicated that there were vacancies in these samples. By combining the Doppler broadening measurements, the native acceptor defects in GaSb were identified to be predominantly Ga vacancy (V-Ga) related defects.

Luminescence emission originating from nitrogen doping of beta-Ga2O3 nanowires

Nitrogen-doped beta-Ga2O3 nanowires (GaO NWs) were prepared by annealing the as-grown nanowires in an ammonia atmosphere. The optical properties of the nitrogen-doped GaO NWs were studied by measurements of the photoluminescence and phosphorescence decay at the temperature range between 10 and 300 K. The experimental results revealed that nitrogen doping in GaO NWs induced a novel intensive red-light emission around 1.67 eV, with a characteristic decay time around 136 mus at 77 K, much shorter than that of the blue emission (a decay time of 457 mus). The time decay and temperature-dependent luminescence spectra were calculated theoretically based on a donor-acceptor pair model, which is in excellent agreement with the experimental data. This result suggests that the observed novel red-light emission originates from the recombination of an electron trapped on a donor due to oxygen vacancies and a hole trapped on an acceptor due to nitrogen doping.

Generation and suppression of deep level defects in InP

Deep level defects in as-grown and annealed n-type and semi-insulating InP have been studied. After annealing in phosphorus ambient, a large quantity of deep level defects were generated in both n-type and semi-insulating InP materials. In contrast, few deep level defects exist in InP after annealing in iron phosphide ambient. The generation of deep level defects has direct relation with in-diffusion of iron and phosphorus in the annealing process. The in-diffused phosphorus and iron atoms occupy indium sites in the lattice, resulting in the formation of P anti-site defects and iron deep acceptors, respectively. T e results indicate that iron atoms fully occupy indium sites and suppress the formation of indium vacancy and P anti-site, etc., whereas indium vacancies and P anti-site defects. are formed after annealing in phosphor-us ambient. The nature of the deep level defects in InP has been studied based on the results.

Study on optical properties of Er/Er+O doped GaN thin films

We extend the use of Raman spectroscopy to investigate the modes of Er-implanted and Er + O co-implanted GaN, and discuss the influence of O ions on Er3+ -related infrared photoluminescence (PL). It is found that Er3+ implantation introduces new Raman peaks in Raman spectra at frequencies 300 and 670 cm and one additional new peak at 360cm is introduced after Er + O implantation. It is proposed that the broad structure around 300 cm(-1) mode originates from disorder-activated scattering (DARS). The Raman peak at 670 cm is assigned to nitrogen vacancy related defects. The 360 cm peak is attributed to the O implantation induced defect complexes (vacancies, interstitial, or anti-sites in the host). The appearance of the 360 cm(-1) mode results in the decrease of the Er3+ -related infrared PL of GaN: Er + O.

Structure and visible luminescence of ZnO nanoparticles

ZnO nanoparticles were synthesized in ethanolic solution using a sol-gel method. The structural and optical properties were investigated by X-ray diffraction, transmission electron microscopy, UV absorption, and photoluminescence. After annealing at 200 degrees C, the particle size is increased and the peak of defect luminescence in the visible region is changed. A yellow emission was observed in the as-prepared sample and a green emission in the annealed sample. The change of the visible emission is related to oxygen defects. Annealing in the absence of oxygen would increase oxygen vacancies. (c) 2006 Elsevier Ltd. All rights reserved.

Effect of lightly Si doping on the minority carrier diffusion length in n-type GaN films

We investigate the effects of lightly Si doping on the minority carrier diffusion length in n-type GaN films by analyzing photovoltaic spectra and positron annihilation measurements. We find that the minority carrier diffusion length in undoped n-type GaN is much larger than in lightly Si-doped GaN. Positron annihilation analysis demonstrates that the concentration of Ga vacancies is much higher in lightly Si-doped GaN and suggests that the Ga vacancies instead of dislocations are responsible for the smaller minority carrier diffusion length in the investigated Si-doped GaN samples due to the effects of deep level defects. (c) 2006 American Institute of Physics.

Influence of cracks generation on the structural and optical properties of GaN/Al0.55Ga0.45N multiple quantum wells

Both cracked and crack-free GaN/Al0.55Ga0.45N multiple quantum wells (MQWs) grown on GaN template by metalorganic chemical vapor deposition have been studied by triple-axis X-ray diffraction, grazing-incidence X-ray reflectivity, atomic force microscope, photoluminescence spectroscopy and low-energy positron annihilation spectroscopy. The experimental results show that cracks generation not only deteriorates the surface morphology, but also leads to a period dispersion and roughens the interfaces of MQWs. The mean density of dislocations in MQWs, determined from the average full-width at half-maximum of to-scan of each satellite peak, has been significantly enhanced by the cracks generation. Furthermore, the measurement of annihilation-line Doppler broadening reveals a higher concentration of negatively charged vacancies in the cracked MQWs. The combination of these vacancies and the high density of edge dislocations are assumed to contribute to the highly enhanced yellow luminescence in the cracked sample. (c) 2005 Elsevier B.V. All rights reserved.