First-principles study of defects in CuGaO2

Using the first-principles methods, we study the electronic structure, intrinsic and extrinsic defects doping in transparent conducting oxides CuGaO2. Intrinsic defects, acceptor-type and donor-type extrinsic defects in their relevant charge state are considered. The calculation result show that copper vacancy and oxygen interstitial are the relevant defects in CuGaO2. In addition, copper vacancy is the most efficient acceptor. Substituting Be for Ga is the prominent acceptor, and substituting Ca for Cu is the prominent donors in CuGaO2. Our calculation results are expected to be a guide for preparing n-type and p-type materials in CuGaO2.

Investigation of native defects and property of bulk ZnO single crystal grown by a closed chemical vapor transport method

Hall effect, Raman scattering, photoluminescence spectroscopy (PL), optical absorption (OA), mass spectroscopy, and X-ray diffraction have been used to study bulk ZnO single crystal grown by a closed chemical vapor transport method. The results indicate that shallow donor impurities (Ga and Al) are the dominant native defects responsible for n-type conduction of the ZnO single crystal. PL and OA results suggest that the as-grown and annealed ZnO samples with poor lattice perfection exhibit strong deep level green photoluminescence and weak ultraviolet luminescence. The deep level defect in as-grown ZnO is identified to be oxygen vacancy. After high-temperature annealing, the deep level photoluminescence is suppressed in ZnO crystal with good lattice perfection. In contrast, the photoluminescence is nearly unchanged or even enhanced in ZnO crystal with grain boundary or mosaic structure. This result indicates that a trapping effect of the defect exists at the grain boundary in ZnO single crystal. (C) 2007 Elsevier B.V. All rights reserved.

Proton irradiation-induced defects in undoped GaSb studied by positron lifetime spectroscopy and photoluminescence

Undoped GaSb was irradiated by 2.6 MeV protons. The irradiation-induced defects were studied by positron lifetime spectroscopy (PLS) and photoluminescence (PL). Positron lifetime measurements showed that vacancy-type defects were introduced after irradiation, and divacancies were formed at higher irradiation dose. Annealing experiments revealed there were different annealing steps between the as grown and proton-irradiated samples, the reason for which was tentatively attributed to the formation of divacancies in the proton-irradiated samples during annealing. All the vacancy defects could be annealed out at around 500 degrees C. The PL intensity quickly fell down after proton irradiation and decreased with increasing irradiation dose, indicating that irradiation induced non-irradiative recombination centers, whose candidates were assigned to the vacancy defects induced by proton irradiation.

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.

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.

Gallium antisite defect and residual acceptors in undoped GaSb

Undoped Ga-Sb samples were investigated by positron lifetime spectroscopy (PAS) and the coincident Doppler broadening (CDB) technique. PAS measurement indicated that there were monovacancy-type defects in undoped Ga-Sb samples, which were identified to be predominantly Ca vacancy (V-Ga) related defects by combining the CDB measurements. After annealing of these samples at 520 C, positron shallow trapping have been observed and should be due to Ga-Sb defects. Undoped Ga-Sb is intrinsically p-type having a residual carrier density of 10(16)-10(17) cm(-3). And the Ga-Sb antisite defects are stable in the (0), (1-) and (2-) charge states and act as a double acceptor. Thus, we infer that Ga-Sb antisite defects are the acceptor contributing to the p-type conduction for undoped samples. (C) 2004 Elsevier B.V All rights reserved.

Raman scattering and photoluminescence studies of Er-implanted and Er+ O coimplanted GaN

Raman measurements and photoluminescence (PL) were performed on the metal-organic chemical-vapor deposition epitaxially grown GaN before and after the implantation with Er and Er+O. Several Raman defect modes have emerged from the implantation-damaged samples. The structures around 300 and 595 cm(-1) modes are attributed to the disorder-activated Raman scattering, whereas the 670 cm(-1) peak is assigned to nitrogen-vacancy-related defect scattering. One additional peak at 360 cm(-1) arises after Er+O coimplantation. This Raman peak is attributed to the O-implantation-induced defect complex. The appearance of the 360 cm(-1) mode results in the decrease of the Er3+ -related infrared PL intensity for the GaN:Er+O samples. (C) 2004 American Institute of Physics.

Enhancement of the spectral width of high-power 1.5 mu m integrated superluminescent light source by quantum well intermixing process

A novel type of integrated InGaAsP superluminescent light source was fabricated based on the tilted ridge-waveguide structure with selective-area quantum well (QW) intermixing. The bandgap structure along the length of the device was modified by impurity free vacancy diffusion QW intermixing, The spectral width was broadened from the 16 nm of the normal devices to 37 nm of the QW intermixing enhanced devices at the same output power level. High superluminescent power (210 mW) was obtained under pulsed conditions with a spectral width of 37 nm.

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.

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.

Investigation of optical quenching of photoconductivity in high-resistivity GaN epilayer

In undoped high-resistivity GaN epilayers grown by metalorganic chemical vapor deposition (MOCVD) on sapphire, deep levels are investigated by persistent photoconductivity (PPC) and optical quenching (OQ) of photoconductivity (PC) measurements. The PPC and OQ are studied by exciting the samples with two beams of radiation of various wavelengths and intensities. When the light wavelengths of 300 and 340 nm radiate the GaN epilayer, the photocurrent without any quenching effect is rapidly increased because the band gap transition only occurs. If the background light is 340 nm and the quenching light is 564 or 828 nm, the quenching of a small photocurrent generates but clearly. Two broad quenching bands that extend from 385 to 716 nm and from 723 to 1000 nm with a maximum at approximately 2.2 eV (566 nm) is observed. These quenching bands are attributed to hole trap level's existence in the GaN epilayer. We point out that the origin of the defects responsible for the optical quenching can be attributed to nitrogen antisite and/or gallium vacancy. (c) 2006 Elsevier B.V. All rights reserved.

Influence of defects in n(-)-GaN layer on the responsivity of Schottky barrier ultraviolet photodetectors

The influence of defects on the responsivity of GaN Schottky barrier ultraviolet photodetectors with n(-)-GaN/n(+)-GaN layer structures is investigated. It is found that employing undoped GaN instead of Si-doped GaN as the n(-)-GaN layer brings about a higher responsivity due to a lower Ga vacancy concentration. On the other hand, the dislocations may increase the recombination of electron-hole pairs and enhance the surface recombination in the photodetectors. Employing undoped GaN and reducing the dislocation density in the n(-)-GaN layer are necessary to improve the responsivity of Schottky barrier photodetectors. (c) 2007 American Institute of Physics.

Identification of vacancies in electron irradiated GaSb by coincidence Doppler broadening spectroscopy

In this paper we present the results of coincidence Doppler broadening (CDB) measurements and positron lifetime spectroscopy (PLS) on the semiconductor material GaSb. Gallium vacancy with positron lifetime of about 283 ps (V-Ga, (283 ps)) was identified in as-grown sample by CDB technique and PAS technique. For electron irradiated samples with dosages of 10(17) cm(-2) and 10(18) cm(-2), the PAS showed almost the same defectrelated positron lifetime of about 285 ps. CDB experiments indicated that defects in irradiated samples were related to Ga vacancies. (c) 2006 Published by Elsevier B.V.