Search results for "BAND"
showing 10 items of 2610 documents
Charge transport mechanism in networks of armchair graphene nanoribbons
2020
In graphene nanoribbons (GNRs), the lateral confinement of charge carriers opens a band gap, the key feature to enable novel graphene-based electronics. Successful synthesis of GNRs has triggered efforts to realize field-effect transistors (FETs) based on single ribbons. Despite great progress, reliable and reproducible fabrication of single-ribbon FETs is still a challenge that impedes applications and the understanding of the charge transport. Here, we present reproducible fabrication of armchair GNR-FETs based on a network of nanoribbons and analyze the charge transport mechanism using nine-atom wide and, in particular, five-atom-wide GNRs with unprecedented conductivity. We show formati…
Ab initio hybrid DFT calculations of BaTiO3 bulk and BaO-terminated (001) surface F-centers
2017
Using a supercell model and a hybrid B3PW exchange-correlation functional, we have performed first principles calculations for the F-center in the BaTiO3 bulk and on the BaO-terminated (001) surface. We find that two Ti atoms nearest to the bulk F-center are repulsed, while nearest eight oxygen and four barium atoms relax toward the oxygen vacancy (by 1.06, 0.71 and 0.08% of the lattice constant [Formula: see text], respectively). The magnitudes of atomic displacements around the F-center located on the BaO-terminated (001) surface in most cases (except for Ti) are larger than those around the bulk F-center (0.1, 1.4 and 1.0% of [Formula: see text], respectively). Our calculated BaTiO3 bul…
Dual-source vacuum deposition of pure and mixed halide 2D perovskites: thin film characterization and processing guidelines
2020
The dual-source vacuum deposition of 2D perovskite films of the type PEA2PbX4, (PEA = phenethylammonium and X = I−, Br−, or a combination of both) is presented. Low-temperature deposited 2D perovskite films showed high crystallinity with the expected trend of bandgap as a function of halide type and concentration. Importantly, we observed an unavoidable halide cross-contamination among different deposition runs, as well as a strong dependence of the material quality on the type of halide precursors used. These findings should be taken into account in the development of vacuum processing for low-dimensional mixed halide perovskites.
First-Principles Calculations of the Atomic and Electronic Structure of CaTiO3(111) Surfaces
2011
The results of calculations of CaTiO3 polar (111) surface relaxations, rumplings, energetics, optical band gaps, and charge distribution using the ab initio code CRYSTAL and a hybrid description of exchange and correlation are presented. Using a hybrid B3LYP approach, the surface relaxation for the two possible Ti and CaO3 CaTiO3 (111) surface terminations are calculated. For both Ti and CaO3-terminated CaTiO3 (111) surfaces upper layer atoms relax inwards, while the second layer atoms, with the sole exception of CaO3-terminated surface Ca atom, relax outwards. Calculated surface relaxation energy for Ti-terminated CaTiO3 (111) surface is more than five times larger than the surface relaxat…
Quantum size confinement in gallium selenide nanosheets: band gap tunability versus stability limitation
2017
Abstract Gallium selenide is one of the most promising candidates to extend the window of band gap values provided by existing two-dimensional semiconductors deep into the visible potentially reaching the ultraviolet. However, the tunability of its band gap by means of quantum confinement effects is still unknown, probably due to poor nanosheet stability. Here, we demonstrate that the optical band gap band of GaSe nanosheets can be tuned by ∼120 meV from bulk to 8 nm thick. The luminescent response of very thin nanosheets (<8 nm) is strongly quenched due to early oxidation. Oxidation favors the emergence of sharp material nanospikes at the surface attributable to strain relaxation. Simul…
Effect of the precursor's stoichiometry on the optoelectronic properties of methylammonium lead bromide perovskites
2017
International audience; Methylammonium lead bromide (MAPbBr 3) perovskites have been widely studied in applications such as lasers and light-emitting diodes, thanks to their favorable bandgap, efficient charge transport, and the possibility of processing by simple solution methods. The film morphology has a large impact on the optical and electronic properties of the material; hence the deposition methods and the type of precursors used are crucial in the preparation of efficient optoelectronic devices. Here we studied the effect of the precursor´s stoichiometry of solution processed MAPbBr 3 thin films on their optical and electronic properties. We found a drastic effect of the stoichiomet…
Intrinsic defect related luminescence in ZrO2
2011
The studies of ZrO 2 and yttrium stabilized ZrO 2 nanocrystals luminescence as well as yttrium stabilized single crystal luminescence and induced absorption showed that the intrinsic defects are responsible for luminescence at room temperature. These defects form a quasi-continuum of states in ZrO 2 band gap and are the origin of the luminescence spectrum dependence on the excitation energy. Luminescence centers are oxygen vacancies related but not the vacancies themselves. At room temperature, in ZrO 2 , deep traps for electrons and holes exist. The oxygen vacancies are proposed to be the traps for electrons.
Electronic Band Transitions in γ-Ge3N4
2021
This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 and 2019-2020 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Support from Estonian Research Council grant PUT PRG 619 is gratefully acknowledged. The multi-anvil experiments at LMV were supported by the French Government Laboratory of Excellence initiative no ANR-10-LABX-0006, the Région Auvergne and the European Regional Development Fund (ClerVolc Contribution Number 478).
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations
2020
The authors acknowledge the assistance of the University Computer Center of Saint‐Petersburg State University in the accomplishment of high‐performance computations. A.K. is grateful to the Latvian Council of Science project no. lzp‐2018/2‐0353 for financial support.
Preparation and properties of radio-frequency-sputtered half-Heusler films for use in solar cells
2011
Abstract The class of half-Heusler compounds opens possibilities to find alternatives for II–VI or III–V compound semiconductors. We aim to find suitable substitutes for the cadmium sulphide buffer layer in chalcopyrite-based thin film solar cells, where the buffer layer is located between the p-type chalcopyrite absorber and an n-type transparent window layer. We report here the preparation of radio-frequency-sputtered lithium copper sulphide “LiCuS” and lithium zinc phosphide “LiZnP” films. The optical analysis of these films revealed band gaps between 1.8 and 2.5 eV, respectively. Chemical properties of the film surface and both interfaces between the film and a Cu ( In , Ga ) Se 2 layer…