Controllable nanodomain defects in ferroelectric/ferroelastic biferroic thin films

Ferroelectric thin films have been intensively studied at the nanometre scale due to the application in many fields, such as non-volatile memories. Enhanced piezo-response force microscopy (E-PFM) was used to investigate the evolution of ferroelectric and ferroelastic nanodomains in a polycrystalline thin film of the simple multi-ferroic PbZr0.3Ti0.7O 3 (PZT). By applying a d.c. voltage between the atomic force microscopy (AFM) tip and the bottom substrate of the sample, we created an electric field to switch the domain orientation. Reversible switching of both ferroelectric and ferroelastic domains towards particular directions with predominantly (111) domain orientations are observed. We also showed that along with the ferroelectric/ferroelastic domain switch, there are defects that also switch. Finally, we proposed the possible explanation of this controllable defect in terms of flexoelectricity and defect pinning. © 2013 IEEE.

Oxygen vacancy defects in Ta2O5 showing long-range atomic re-arrangements

The structure, formation energy, and energy levels of the various oxygen vacancies in Ta2O5 have been calculated using the λ phase model. The intra-layer vacancies give rise to unusual, long-range bonding rearrangements, which are different for each defect charge state. The 2-fold coordinated intra-layer vacancy is the lowest cost vacancy and forms a deep level 1.5 eV below the conduction band edge. The 3-fold intra-layer vacancy and the 2-fold inter-layer vacancy are higher cost defects, and form shallower levels. The unusual bonding rearrangements lead to low oxygen migration barriers, which are useful for resistive random access memory applications. © 2014 AIP Publishing LLC.

Defects in gallium nitride nanowires: First principles calculations

Atomic configurations and formation energies of native defects in an unsaturated GaN nanowire grown along the [001] direction and with (100) lateral facets are studied using large-scale ab initio calculation. Cation and anion vacancies, antisites, and interstitials in the neutral charge state are all considered. The configurations of these defects in the core region and outermost surface region of the nanowire are different. The atomic configurations of the defects in the core region are same as those in the bulk GaN, and the formation energy is large. The defects at the surface show different atomic configurations with low formation energy. Starting from a Ga vacancy at the edge of the side plane of the nanowire, a N-N split interstitial is formed after relaxation. As a N site is replaced by a Ga atom in the suboutermost layer, the Ga atom will be expelled out of the outermost layers and leaves a vacancy at the original N site. The Ga interstitial at the outmost surface will diffuse out by interstitialcy mechanism. For all the tested cases N-N split interstitials are easily formed with low formation energy in the nanowires, indicating N-2 molecular will appear in the GaN nanowire, which agrees well with experimental findings.

First-principle study of native defects in CuScO2 and CuYO2

This paper studies the electronic structure and native defects intransparent conducting oxides CuScO2 and CuYO2 using the first-principle calculations. Some typical native copper-related and oxygen-related defects, such as vacancy, interstitials, and antisites in their relevant charge state are considered. The results of calculation show that, CuMO2 (M = Sc, Y) is impossible to shown-type conductivity ability. It finds that copper vacancy and oxygen interstitial have relatively low formation energy and they are the relevant defects in CuScO2 and CuYO2. Copper vacancy is the most efficient acceptor, and under O-rich condition oxygen antisite also becomes important acceptor and plays an important role in p-type conductivity.

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.

First-principle study of extrinsic defects in CuScO2 and CuYO2

Using first-principles methods, we studied the extrinsic defects doping in transparent conducting oxides CuMO2 (M=Sc, Y). We chose Be, Mg, Ca, Si, Ge, Sn as extrinsic defects to substitute for M and Cu atoms. By systematically calculating the impurity formation energy and transition energy level, we find that Be-Cu is the most prominent extrinsic donor and Ca-M is the prominent extrinsic acceptor. In addition, we find that Mg atom substituting for Sc is the most prominent extrinsic acceptor in CuSCO2. Our calculation results are expected to be a guide for preparing n-type and p-type materials through extrinsic doping in CuMO2 (M=SC, y). (C) 2008 Elsevier B.V. All rights reserved.

Evolution of structural defects in SiOx films fabricated by electron cyclotron resonance plasma chemical vapour deposition upon annealing treatment

We study the structural defects in the SiOx film prepared by electron cyclotron resonance plasma chemical vapour deposition and annealing recovery evolution. The photoluminescence property is observed in the as-deposited and annealed samples. [-SiO3](2-) defects are the luminescence centres of the ultraviolet photoluminescence (PL) from the Fourier transform infrared spectroscopy and PL measurements. [-SiO3](2-) is observed by positron annihilation spectroscopy, and this defect can make the S parameters increase. After 1000 degrees C annealing, [-SiO3](2-) defects still exist in the films.

Annihilation of deep level defects in InP through high temperature annealing

Deep level transient spectroscopy (DLTS) and thermally stimulated current spectroscopy (TSC) have been used to investigate defects in semi-conducting and semi-insulating (SI) InP after high temperature annealing, respectively. The results indicate that the annealing in iron phosphide ambient has an obvious suppression effect of deep defects, when compared with the annealing in phosphorus ambient. A defect annihilation phenomenon has also been observed in Fe-doped SI-InP materials after annealing. Mechanism of defect formation and annihilation related to in-diffusion of iron and phosphorus is discussed. Nature of the thermally induced defects has been discussed based on the results. (c) 2007 Elsevier Ltd. All rights reserved.

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.

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.

Deep level defects in high temperature annealed InP

Deep level defects in high temperature annealed semi-conducting InP have been studied by deep level transient spectroscopy (DLTS). There is obvious difference in the deep defects between as-grown InP, InP annealed in phosphorus ambient and iron phosphide ambient, as far as their quantity and concentration are concerned. Only two defects at 0.24 and 0.64 eV can be detected in InP annealed in iron phosphide ambient, while defects at 0.24, 0.42, 0.54 and 0.64 eV have been detected in InP annealed in phosphorus ambient, in contrast to two defects at 0.49 and 0.64 eV or one defect at 0.13 eV in as-grown InP. A defect suppression phenomenon related to iron diffusion process has been observed. The formation mechanism and the nature of the defects have been discussed.

Investigations on V-defects in quaternary AlInGaN epilayers

The characteristics of V-defects in quaternary AlInGaN epilayers and their correlation with fluctuations of the In distribution are investigated. The geometric size of the V-defects is found to depend on the In composition of the alloy. The V-defects are nucleated within the AlInGaN layer and associated with threading dislocations. Line scan cathodoluminescence (CL) shows a redshift of the emission peak and an increase of the half width of the CL spectra as the electron beam approaches the apex of the V-defect. The total redshift decreases with decreasing In mole fraction in the alloy samples. Although the strain reduction may partially contribute to the CL redshift, indium segregation is suggested to be responsible for the V-defect formation and has a main influence on the respective optical properties. (C) 2004 American Institute Of Physics.

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.

Investigation of oxygen vacancy and interstitial oxygen defects in ZnO films by photoluminescence and x-ray photoelectron spectroscopy

ZnO films prepared at different temperatures and annealed at 900 degrees C in oxygen are studied by photoluminescence (PL) and x-ray photoelection spectroscopy (XPS). It is observed that in the PL of the as-grown films the green luminescence (GL) and the yellow luminescence (YL) are related, and after annealing the GL is restrained and the YL is enhanced. The O 1s XPS results also show the coexistence of oxygen vacancy (Vo) and interstitial oxygen (O-i) before annealing and the quenching of the V-o after annealing. By combining the two results it is deduced that the GL and YL are related to the V-o and O-i defects, respectively.

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.