Search results for "Combination"
showing 10 items of 1379 documents
Confinement effects for ionic carriers in SrTiO3 ultrathin films: first-principles calculations of oxygen vacancies.
2010
One-dimensional confinement effects are modelled within the hybrid HF-DFT LCAO approach considering neutral and single-charged oxygen vacancies in SrTiO(3) ultrathin films. The calculations reveal that confinement effects are surprisingly short-range in this partly covalent perovskite; already for film thickness of 2-3 nm (and we believe, similar size nanoparticles) only the surface-plane defect properties differ from those in the bulk. This includes a pronounced decrease of the defect formation energy (by ∼1 eV), a much deeper defect band level and a noticeable change in the electronic density redistribution at the near-surface vacancy site with respect to that in the bulk. The results als…
Hydrogen adsorption on the ZnO $(1\bar{1}00)$ surface: ab initio hybrid density functional linear combination of atomic orbitals calculations
2014
Hydrogen atoms unavoidably presented in ZnO samples or thin films during their synthesis considerably affect electrical conductivity. Results of first principles hybrid functional linear combination of atomic orbitals calculations are discussed for hydrogen atoms incorporated in bulk or adsorbed upon non-polar ZnO (1¯ 100) surfaces. The energy of H incorporation, atomic relaxation, electronic density redistribution and modification of the electronic structure are compared for both surface adsorption and bulk absorption. It is shown that hydrogen forms a strong bonding with the surface O ions (Eads = 2.7eV) whereas its incorporation into bulk is energetically quite unfavorable. Hydrogen adso…
How does an In-containing underlayer prevent the propagation of defects in InGaN QW LEDs?: identification of SRH centers and modeling of trap profile
2021
Recent reports indicated that the use of an InAlN underlayer (UL) can significantly improve the efficiency of InGaN/GaN quantum well (QW) LEDs. Currently, this result is explained by considering that the UL reduces the density of nonradiative recombination centers in the QWs. However, an experimental proof of the reduction of defects in the QWs is not straightforward. In this paper, we use combined electrical (I-V), optical (L-I), capacitance (C-V), steady-state photocapacitance (SSPC) and light-assisted capacitance-voltage (LCV) measurements to explain why devices with UL have a much higher efficiency than identical LEDs without UL. Specifically, we demonstrated an improvement in both elec…
Recombination in Perovskite Solar Cells
2017
Trap-assisted recombination, despite being lower as compared with traditional inorganic solar cells, is still the dominant recombination mechanism in perovskite solar cells (PSCs) and limits their efficiency. We investigate the attributes of the primary trap assisted recombination channels (grain boundaries and interfaces) and their correlation to defect ions in PSCs. We achieve this by using a validated device model to fit the simulations to the experimental data of efficient vacuum-deposited p-i-n and n-i-p CH3NH3PbI3 solar cells, including the light intensity dependence of the open circuit voltage and fill factor. We find that, despite the presence of traps at interfaces and grain bounda…
Reduced Recombination Losses in Evaporated Perovskite Solar Cells by Postfabrication Treatment
2021
The photovoltaic perovskite research community has now developed a large set of tools and techniques to improve the power conversion efficiency (PCE). One such arcane trick is to allow the finished devices to dwell in time, and the PCE often improves. Herein, a mild postannealing procedure is implemented on coevaporated perovskite solar cells confirming a substantial PCE improvement, mainly attributed to an increased open-circuit voltage (V\(_{OC}\)). From a V\(_{OC}\) of around 1.11 V directly after preparation, the voltage improves to more than 1.18 V by temporal and thermal annealing. To clarify the origin of this annealing effect, an in-depth device experimental and simulation character…
FIRST-PRINCIPLES LCAO CALCULATIONS ON 5D TRANSITION METAL OXIDES: ELECTRONIC AND PHONON PROPERTIES
2009
ABSTRACT First-principles quantum chemistry calculations within the periodic linear combination of atomic orbitals (LCAO) formalism have been used to probe electronic and phonon properties of crystalline 5d transition metal oxides ReO3, ZnWO4 and CaWO4. The obtained equilibrium crystal structure is in good agreement with known crystallographic data. Rhenium trioxide is correctly predicted to be a metal, whereas both tungstates—a wide gap insulating compounds. The phonon frequencies, calculated by the frozen phonon method, agree rather well with those obtained by infrared and Raman spectroscopies.
Temperature dependent optical properties of stacked InGaAs/GaAs quantum rings
2008
4 páginas, 3 figuras, 2 tablas.-- MADICA 2006 Conference, Fifth Maghreb-Europe Meeting on Materials and their Applicatons for Devices and Physical, Chemical and Biological Sensors
Thermal Creation of Defects in GaTe
2008
Photoluminescence spectra of as-grown and annealed GaTe single crystals in the 0.7–1.8 eV range have been analyzed at different temperatures. Annealing up to 200 °C produces an increase in the recombination intensity of an excitonic characteristic. The annealing at 400 °C generates an intense optically active recombination in the infrared region (0.76 eV). The thermal generation of defects is possible, owing to the low melting temperature of GaTe (800 °C).
Luminescence of localized states in oxidized and fluorinated silica glass
2019
This work was supported by the Latvian Science Council Grant No lzp-2018/1-0289.
First-principles LCAO study of the low and room temperature phases of CdPS$_3$
2020
A.K. is grateful to the Latvian Council of Science project no. lzp-2018/2-0353 for financial support. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.