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Register a new userCharge doping and large lattice expansion in oxygen-deficient heteroepitaxial WO3
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Tungsten trioxide is a versatile material with widespread applications ranging from electrochromic and optoelectronic devices to water splitting and catalysis of chemical reactions. For technological applications, thin films of WO3 are particularly appealing, taking advantage from high surface-to-volume ratio and tunable physical properties. However, the growth of stoichiometric, crystalline thin films is challenging because the deposition conditions are very sensitive to the formation of oxygen vacancies. In this work, we show how background oxygen pressure during pulsed laser deposition can be used to tune the structural and electronic properties of WO3 thin films. By performing X-ray diffraction and low-temperature transport measurements, we find changes in WO3 lattice volume up to 10%, concomitantly with an insulator-to-metal transition as a function of increased level of electron doping. We use advanced ab initio calculations to describe in detail the properties of the oxygen vacancy defect states, and their evolution in terms of excess charge concentration. Our results depict an intriguing scenario where structural, electronic, optical, and transport properties of WO3 single-crystal thin films can all be purposely tuned by a suited control of oxygen vacancies formation during growth.
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We present theoretical evidence for local magnetic moments on Ti3+ ions in oxygen-deficient anatase and rutile TiO2 observed in a recent experiment [S. Zhou, et al., Phys. Rev. B 79, 113201 (2009)]. Results of our first-principles GGA+U calculations reveal that an oxygen vacancy converts two Ti4+ ions to two Ti3+ ions in anatase phase, which results in a local magnetic moment of 1.0 $mu_B$ per Ti3+. The two Ti3+ ions, however, form a stable antiferromagnetic state, and similar antiferromagnetism is also observed in oxygen-deficient rutile phase TiO2. The calculated results are in good agreement with the experimentally observed antiferromagnetic-like behavior in oxygen-deficient Ti-O systems.
Defects in semiconductors can exhibit multiple charge states, which can be used for charge storage applications. Here we consider such charge storage in a series of oxygen deficient phases of TiO$_2$, known as Magneli phases. These Ti$_n$O$_{2n-1}$ Magneli phases present well-defined crystalline structures, i. e., their deviation from stoichiometry is accommodated by changes in space group as opposed to point defects. We show that these phases exhibit intermediate bands with the same electronic quadruple donor transitions akin to interstitial Ti defect levels in TiO$_2$-rutile. Thus, the Magneli phases behave as if they contained a very large pseudo-defect density: $frac{1}{2}$ per formula unit Ti$_n$O$_{2n-1}$. Depending on the Fermi Energy the whole material will become charged. These crystals are natural charge storage materials with a storage capacity that rivals the best known supercapacitors.
We investigate the Ti-doping effect on the charge density wave (CDW) of 1T-TaS2 by combining scanning tunneling microscopy (STM) measurements and first-principle calculations. Although the Ti-doping induced phase evolution seems regular with increasing of the doping concentration (x), an unexpected chiral CDW phase is observed in the sample with x = 0.08, in which Ti atoms almost fully occupy the central Ta atoms in the CDW clusters. The emergence of the chiral CDW is proposed to be from the doping-enhanced orbital order. Only when x = 0.08, the possible long-range orbital order can trigger the chiral CDW phase. Compared with other 3d-elements doped 1T-TaS2, the Ti-doping retains the electronic flat band and the corresponding CDW phase, which is a prerequisite for the emergence of chirality. We expect that introducing elements with a strong orbital character may induce a chiral charge order in a broad class of CDW systems. The present results open up another avenue for further exploring the chiral CDW materials.
We report on the magnetic behavior of oxygen deficient LaFeAsO1-x (x-0.10) compound, prepared by one-step synthesis, which crystallizes in the tetragonal (S.G. P4/nmm) structure at room temperature. Resistivity measurements show a strong anomaly near 150 K, which is ascribed to the spin density wave (SDW) instability. On the other hand, dc magnetization data shows paramagnetic-like features down to 5 K, with an effective moment of 0.83 mB/Fe. 57Fe Mossbauer studies (MS) have been performed at 95 and 200 K. The spectra at both temperatures are composed of two sub-spectra. At 200 K the major one (88%), is almost a singlet, and corresponds to those Fe nuclei, which have two oxygen ions in their close vicinity. The minor one, with a large quadrupole splitting, corresponds to Fe nuclei, which have vacancies in their immediate neighborhood. The spectrum at 95 K, exhibits a broadened magnetic split major (84%) sub-spectrum and a very small magnetic splitting in the minor subspectrum. The relative intensities of the subspectra facilitate in estimating the actual amount of oxygen vacancies in the compound to be 7.0(5)%, instead of the nominal LaFeAsO0.90. These results, when compared with reported 57Fe MS of non-superconducting LaFeAsO and superconducting LaFeAsO0.9F0.1, confirm that the studied LaFeAsO0.93 is a superconductivity-magnetism crossover compound of the newly discovered Fe based superconducting family.
Bodies in relative motion separated by a gap of a few nanometers can experience a tiny friction force. This non-contact dissipation can have various origins and can be successfully measured by a sensitive pendulum atomic force microscope tip oscillating laterally above the surface. Here, we report on the observation of dissipation peaks at selected voltage-dependent tip-surface distances for oxygen-deficient strontium titanate (SrTiO_3) surface at low temperatures (T = 5K). The observed dissipation peaks are attributed to tip-induced charge and spin state transitions in quantum-dot-like entities formed by single oxygen vacancies (and clusters thereof, possibly through a collective mechanism) at the SrTiO_3 surface, which in view of technological and fundamental research relevance of the material opens important avenues for further studies and applications.
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